(1R,2R,7R,10S,14S,15S)-N-tert-butyl-2,15-dimethyl-5-oxo-6-azatetracyclo[8.7.0.02,7.011,15]heptadec-3-ene-14-carboxamide

• ChemBase编号: 119604
• 分子式: C23H36N2O2
• 平均质量: 372.54414
• 单一同位素质量: 372.2776784
• SMILES: [C@@]12(C([C@H]3[C@H]([C@]4(C=CC(=O)N[C@@H]4CC3)C)CC2)CC[C@@H]1C(=O)NC(C)(C)C)C
• Canonical SMILES: O=C1C=C[C@]2([C@H](N1)CC[C@@H]1[C@H]2CC[C@]2(C1CC[C@@H]2C(=O)NC(C)(C)C)C)C
• InChI: InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15?,16+,17+,18+,22-,23+/m0/s1
• InChIKey: DBEPLOCGEIEOCV-LXRKFTBSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,7R,10S,14S,15S)-N-tert-butyl-2,15-dimethyl-5-oxo-6-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-3-ene-14-carboxamide
• IUPAC传统名: (1R,2R,7R,10S,14S,15S)-N-tert-butyl-2,15-dimethyl-5-oxo-6-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-3-ene-14-carboxamide
• 别名: (4aR,4bR,6aS,7S,9bS,11aR)-N-(tert-butyl)-4a,6a-dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carboxamide

登记号

• PubChem SID: 162108116
• PubChem CID: 16394600

理论计算性质

• Acid pKa: 14.525358
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0732863
• LogD (pH = 7.4): 3.0735092
• Log P: 3.073512
• 摩尔折射率: 108.196 cm^3
• 极化性: 42.34966 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true