(3aS,7aR)-2-(3-cyclohexylpropanoyl)-5-methyl-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

• ChemBase编号: 475809
• 分子式: C18H30N2O3
• 平均质量: 322.4424
• 单一同位素质量: 322.22564283
• SMILES: [C@]12(CN(C(=O)CCC3CCCCC3)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)CCC1CCCCC1)C(=O)O
• InChI: InChI=1S/C18H30N2O3/c1-19-10-9-15-11-20(13-18(15,12-19)17(22)23)16(21)8-7-14-5-3-2-4-6-14/h14-15H,2-13H2,1H3,(H,22,23)/t15-,18-/m0/s1
• InChIKey: PBGGPFWAGWZEIY-YJBOKZPZSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,7aR)-2-(3-cyclohexylpropanoyl)-5-methyl-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
• IUPAC传统名: (3aS,7aR)-2-(3-cyclohexylpropanoyl)-5-methyl-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
• 别名: (3aS*,7aR*)-2-(3-cyclohexylpropanoyl)-5-methyloctahydro-3aH-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4660695
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9090372
• LogD (pH = 7.4): -0.9109394
• Log P: -0.9069149
• 摩尔折射率: 89.007 cm^3
• 极化性: 34.953934 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.14
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4