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

• ChemBase编号: 520116
• 分子式: C18H23FN2O3
• 平均质量: 334.3852232
• 单一同位素质量: 334.16927083
• SMILES: [C@]12(CN(C(=O)CCc3cc(F)ccc3)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)CCc1cccc(c1)F)C(=O)O
• InChI: InChI=1S/C18H23FN2O3/c1-20-8-7-14-10-21(12-18(14,11-20)17(23)24)16(22)6-5-13-3-2-4-15(19)9-13/h2-4,9,14H,5-8,10-12H2,1H3,(H,23,24)/t14-,18-/m0/s1
• InChIKey: WZNVFPJIZPMKQQ-KSSFIOAISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.271256
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2334784
• LogD (pH = 7.4): -1.2365607
• Log P: -1.2321719
• 摩尔折射率: 88.168 cm^3
• 极化性: 33.920204 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: 2.19
• LOG S: -3.51
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4