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

• ChemBase编号: 738220
• 分子式: C19H25FN2O3
• 平均质量: 348.4118032
• 单一同位素质量: 348.18492089
• SMILES: [C@]12(CN(C(=O)CCCc3ccc(F)cc3)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)CCCc1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C19H25FN2O3/c1-21-10-9-15-11-22(13-19(15,12-21)18(24)25)17(23)4-2-3-14-5-7-16(20)8-6-14/h5-8,15H,2-4,9-13H2,1H3,(H,24,25)/t15-,19-/m0/s1
• InChIKey: ULUQCKQDVCETGK-KXBFYZLASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4135041
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7893349
• LogD (pH = 7.4): -0.79160887
• Log P: -0.78746957
• 摩尔折射率: 92.769 cm^3
• 极化性: 35.752518 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.95
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5