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

• ChemBase编号: 395835
• 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)CCc1ccncc1)C1CC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)CCc1ccncc1
• InChI: InChI=1S/C16H20N2O3/c19-15(4-1-11-5-7-17-8-6-11)18-9-13(12-2-3-12)14(10-18)16(20)21/h5-8,12-14H,1-4,9-10H2,(H,20,21)/t13-,14+/m0/s1
• InChIKey: UYZWEWZRNISSHU-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0720444
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.43988228
• LogD (pH = 7.4): -2.0675442
• Log P: -0.15092708
• 摩尔折射率: 76.8712 cm^3
• 极化性: 29.972378 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