(3S,4S)-1-{2-[benzyl(ethyl)carbamoyl]ethyl}-4-cyclopropylpyrrolidine-3-carboxylic acid

• ChemBase编号: 717891
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: [C@@H]1([C@H](C2CC2)CN(C1)CCC(=O)N(Cc1ccccc1)CC)C(=O)O
• Canonical SMILES: CCN(C(=O)CCN1C[C@H]([C@@H](C1)C1CC1)C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C20H28N2O3/c1-2-22(12-15-6-4-3-5-7-15)19(23)10-11-21-13-17(16-8-9-16)18(14-21)20(24)25/h3-7,16-18H,2,8-14H2,1H3,(H,24,25)/t17-,18+/m0/s1
• InChIKey: AZJQPVGOZMKYLE-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{2-[benzyl(ethyl)carbamoyl]ethyl}-4-cyclopropylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-{2-[benzyl(ethyl)carbamoyl]ethyl}-4-cyclopropylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-{3-[benzyl(ethyl)amino]-3-oxopropyl}-4-cyclopropyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4251838
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.68962234
• LogD (pH = 7.4): -0.6870654
• Log P: -0.6868637
• 摩尔折射率: 97.1948 cm^3
• 极化性: 37.89621 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.79
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 8