(3S,4aS,8aR)-N-tert-butyl-2-(4-pentylbenzoyl)-decahydroisoquinoline-3-carboxamide

• ChemBase编号: 86874
• 分子式: C26H40N2O2
• 平均质量: 412.608
• 单一同位素质量: 412.30897853
• SMILES: N1([C@H](C(=O)NC(C)(C)C)C[C@H]2[C@H](C1)CCCC2)C(=O)c1ccc(cc1)CCCCC
• Canonical SMILES: CCCCCc1ccc(cc1)C(=O)N1C[C@@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
• InChI: InChI=1S/C26H40N2O2/c1-5-6-7-10-19-13-15-20(16-14-19)25(30)28-18-22-12-9-8-11-21(22)17-23(28)24(29)27-26(2,3)4/h13-16,21-23H,5-12,17-18H2,1-4H3,(H,27,29)/t21-,22-,23-/m0/s1
• InChIKey: KGBQKUKUEVMJHQ-VABKMULXSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4aS,8aR)-N-tert-butyl-2-(4-pentylbenzoyl)-decahydroisoquinoline-3-carboxamide
• IUPAC传统名: (3S,4aS,8aR)-N-tert-butyl-2-(4-pentylbenzoyl)-octahydro-1H-isoquinoline-3-carboxamide
• 别名: N-(tert-butyl)-2-(4-pentylbenzoyl)decahydroisoquinoline-3-carboxamide

登记号

• MDL号: MFCD01567275
• PubChem SID: 162073990
• PubChem CID: 44119316

理论计算性质

• Acid pKa: 15.331688
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.6513357
• LogD (pH = 7.4): 5.6513367
• Log P: 5.6513367
• 摩尔折射率: 123.2914 cm^3
• 极化性: 47.82796 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false