(3S,4S)-4-cyclopropyl-1-[3-(pyridin-3-yl)propanoyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 617553
• 分子式: C16H20N2O3
• 平均质量: 288.3416
• 单一同位素质量: 288.14739251
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCc1cnccc1)C1CC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)CCc1cccnc1
• InChI: InChI=1S/C16H20N2O3/c19-15(6-3-11-2-1-7-17-8-11)18-9-13(12-4-5-12)14(10-18)16(20)21/h1-2,7-8,12-14H,3-6,9-10H2,(H,20,21)/t13-,14+/m0/s1
• InChIKey: CFUKWXQAVNXLOJ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-[3-(pyridin-3-yl)propanoyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-[3-(pyridin-3-yl)propanoyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-(3-pyridin-3-ylpropanoyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0538206
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4536176
• LogD (pH = 7.4): -2.0964217
• Log P: -0.13717847
• 摩尔折射率: 76.8712 cm^3
• 极化性: 29.972525 Å^3
• 极化表面积: 70.5 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: 0.92
• LOG S: -0.79
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 5