(1S,2S,5R,6S,7S)-6,8,8-Trimethyl-3-azatricyclo[5.1.1.0~2,5~]nonan-4-one
Formula:C11H17NO
CAS:1000304-40-4
| Property | Value |
| Casrn | 1000304-40-4 |
| MolName | (1S,2S,5R,6S,7S)-6,8,8-Trimethyl-3-azatricyclo[5.1.1.0~2,5~]nonan-4-one |
| MolecularFormula | C11H17NO |
| Smiles | C[C@@H]([C@H](C1)C(C)(C)[C@H]1[C@@H]1N2)[C@H]1C2=O |
| InChI | InChI=1S/C11H17NO/c1-5-6-4-7(11(6,2)3)9-8(5)10(13)12-9/h5-9H,4H2,1-3H3,(H,12,13)/t5-,6-,7+,8-,9+/m0/s1 |
| InChIK | DYJCUNKVHDGMKK-VRGHQRLXSA-N |
| CanonicalSyTyLFy | 222dd2c4457db8e5 |
| TotalMolweight | 179.262 |
| Molweight | 179.262 |
| MonoisotopicMass | 179.131014 |
| CLogP | 1.2526 |
| CLogS | -2.364 |
| H Acceptors | 2 |
| H Donors | 1 |
| TotalSurfaceArea | 125.66 |
| Relative PSA | 0.19497 |
| PolarSurfaceArea | 29.1 |
| Druglikeness | 2.2651 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.53846 |
| Molecula Flexibility | 0.099421 |
| Molecular Complexity | 0.80395 |
| Fragments | 1 |
| Non HAtoms | 13 |
| NonCHAtoms | 2 |
| Electronegative Atoms | 2 |
| StereoCenters | 5 |
| Rings Closures | 3 |
| Small Rings | 4 |
| Sp3Atoms | 10 |
| Symmetricatoms | 1 |
| Amides | 1 |
| StereoCon | this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
1 — Click to Load Molecule — (1S,2S,5R,6S,7S)-6,8,8-Trimethyl-3-azatricyclo[5.1.1.0~2,5~]nonan-4-one | 2 — Click to Load Molecule — (1S,2S,5R,6S,7S)-6,8,8-Trimethyl-3-azatricyclo[5.1.1.0~2,5~]nonan-4-one
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