(3S,4R)-1-[4-(azepan-1-yl)-4-oxobutanoyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 762096
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCC(=O)N1CCCCCC1)c1ccncc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1)CCC(=O)N1CCCCCC1
• InChI: InChI=1S/C20H27N3O4/c24-18(22-11-3-1-2-4-12-22)5-6-19(25)23-13-16(17(14-23)20(26)27)15-7-9-21-10-8-15/h7-10,16-17H,1-6,11-14H2,(H,26,27)/t16-,17+/m0/s1
• InChIKey: AMNRLXRYRDWLEA-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.754232
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2797489
• LogD (pH = 7.4): -2.8544786
• Log P: -0.7499928
• 摩尔折射率: 99.5478 cm^3
• 极化性: 38.567482 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: 1.11
• LOG S: -1.57
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 5