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

• ChemBase编号: 413360
• 分子式: C19H23FN2O4
• 平均质量: 362.3953232
• 单一同位素质量: 362.16418545
• SMILES: [C@@H]1([C@@H](CN(C(=O)CN2C(=O)CCCCC2)C1)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CN1CCCCCC1=O
• InChI: InChI=1S/C19H23FN2O4/c20-14-6-4-5-13(9-14)15-10-22(11-16(15)19(25)26)18(24)12-21-8-3-1-2-7-17(21)23/h4-6,9,15-16H,1-3,7-8,10-12H2,(H,25,26)/t15-,16+/m0/s1
• InChIKey: WGMODTOZTOZNIA-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.155961
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.28292528
• LogD (pH = 7.4): -1.9854078
• Log P: 1.0775251
• 摩尔折射率: 92.4667 cm^3
• 极化性: 35.50121 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.48
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4