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

• ChemBase编号: 380118
• 分子式: C20H26N2O5
• 平均质量: 374.43084
• 单一同位素质量: 374.18417194
• SMILES: [C@@H]1([C@@H](CN(C(=O)CN2C(=O)CCCCC2)C1)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CN1CCCCCC1=O
• InChI: InChI=1S/C20H26N2O5/c1-27-17-8-5-4-7-14(17)15-11-22(12-16(15)20(25)26)19(24)13-21-10-6-2-3-9-18(21)23/h4-5,7-8,15-16H,2-3,6,9-13H2,1H3,(H,25,26)/t15-,16+/m0/s1
• InChIKey: VGYSMKWHEOCJTO-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0687456
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6664516
• LogD (pH = 7.4): -2.341171
• Log P: 0.7771519
• 摩尔折射率: 98.7135 cm^3
• 极化性: 38.310635 Å^3
• 极化表面积: 87.15 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: 1.79
• LOG S: -3.46
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 5