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

• ChemBase编号: 378248
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: [C@@H]1([C@@H](CN(C(=O)CN2C(=O)CCCCC2)C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O)CN1CCCCCC1=O
• InChI: InChI=1S/C20H26N2O4/c1-14-7-4-5-8-15(14)16-11-22(12-17(16)20(25)26)19(24)13-21-10-6-2-3-9-18(21)23/h4-5,7-8,16-17H,2-3,6,9-13H2,1H3,(H,25,26)/t16-,17+/m0/s1
• InChIKey: NWOGGFFAKFYYJP-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.29138
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21562798
• LogD (pH = 7.4): -1.5210086
• Log P: 1.4482446
• 摩尔折射率: 97.2915 cm^3
• 极化性: 37.530365 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: 2.33
• LOG S: -3.8
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4