1-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-3-methyl-3-phenylbutan-1-one

• ChemBase编号: 789233
• 分子式: C18H26N2O
• 平均质量: 286.41184
• 单一同位素质量: 286.20451346
• SMILES: N1(C(=O)CC(c2ccccc2)(C)C)C[C@H]2[C@@H](C1)NCCC2
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)CCCN2)CC(c1ccccc1)(C)C
• InChI: InChI=1S/C18H26N2O/c1-18(2,15-8-4-3-5-9-15)11-17(21)20-12-14-7-6-10-19-16(14)13-20/h3-5,8-9,14,16,19H,6-7,10-13H2,1-2H3/t14-,16+/m0/s1
• InChIKey: GJIJELHWROAUMK-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-3-methyl-3-phenylbutan-1-one
• IUPAC传统名: 1-[(4aS,7aS)-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-methyl-3-phenylbutan-1-one
• 别名: (4aS*,7aS*)-6-(3-methyl-3-phenylbutanoyl)octahydro-1H-pyrrolo[3,4-b]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.86801195
• LogD (pH = 7.4): 0.1555206
• Log P: 2.3171964
• 摩尔折射率: 85.1827 cm^3
• 极化性: 33.718018 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.95
• LOG S: -3.81
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3