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

• ChemBase编号: 776914
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCCN1C(=O)CCCC1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O)CCCN1CCCCC1=O
• InChI: InChI=1S/C21H28N2O4/c1-15-7-2-3-8-16(15)17-13-23(14-18(17)21(26)27)20(25)10-6-12-22-11-5-4-9-19(22)24/h2-3,7-8,17-18H,4-6,9-14H2,1H3,(H,26,27)/t17-,18+/m0/s1
• InChIKey: OMPQDMZPVLRFDC-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.410304
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40726414
• LogD (pH = 7.4): -1.3506894
• Log P: 1.5293498
• 摩尔折射率: 102.1449 cm^3
• 极化性: 39.366093 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.75
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 6