(3S,4S)-1-[3-(2-oxopyrrolidin-1-yl)benzoyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 439893
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: N1(C(=O)c2cc(N3C(=O)CCC3)ccc2)C[C@H]([C@@H](C1)C(C)C)C(=O)O
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1cccc(c1)N1CCCC1=O)C
• InChI: InChI=1S/C19H24N2O4/c1-12(2)15-10-20(11-16(15)19(24)25)18(23)13-5-3-6-14(9-13)21-8-4-7-17(21)22/h3,5-6,9,12,15-16H,4,7-8,10-11H2,1-2H3,(H,24,25)/t15-,16+/m0/s1
• InChIKey: LBLKRSBBAUNWII-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[3-(2-oxopyrrolidin-1-yl)benzoyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-isopropyl-1-[3-(2-oxopyrrolidin-1-yl)benzoyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-isopropyl-1-[3-(2-oxo-1-pyrrolidinyl)benzoyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.039398
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.009329115
• LogD (pH = 7.4): -1.6550124
• Log P: 1.4810277
• 摩尔折射率: 93.0521 cm^3
• 极化性: 35.546375 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: 0.68
• LOG S: -2.29
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4