(3S,4R)-1-[3-(2-oxoazepan-1-yl)propanoyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 715147
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCN1C(=O)CCCCC1)c1cnccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1cccnc1)CCN1CCCCCC1=O
• InChI: InChI=1S/C19H25N3O4/c23-17-6-2-1-3-9-21(17)10-7-18(24)22-12-15(16(13-22)19(25)26)14-5-4-8-20-11-14/h4-5,8,11,15-16H,1-3,6-7,9-10,12-13H2,(H,25,26)/t15-,16+/m0/s1
• InChIKey: GKTQYLFCHVUIKZ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[3-(2-oxoazepan-1-yl)propanoyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[3-(2-oxoazepan-1-yl)propanoyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[3-(2-oxoazepan-1-yl)propanoyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8079858
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5658102
• LogD (pH = 7.4): -3.1602771
• Log P: -0.9802293
• 摩尔折射率: 94.7928 cm^3
• 极化性: 36.734882 Å^3
• 极化表面积: 90.81 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: 5
• 质子供体: 1
• Log P: 0.55
• LOG S: -0.99
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 5