(3S,4S)-1-{2-[benzyl(methyl)carbamoyl]ethyl}-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 852109
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: [C@@H]1([C@@H](CN(C1)CCC(=O)N(Cc1ccccc1)C)C(C)C)C(=O)O
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1C(=O)O)CCC(=O)N(Cc1ccccc1)C)C
• InChI: InChI=1S/C19H28N2O3/c1-14(2)16-12-21(13-17(16)19(23)24)10-9-18(22)20(3)11-15-7-5-4-6-8-15/h4-8,14,16-17H,9-13H2,1-3H3,(H,23,24)/t16-,17+/m0/s1
• InChIKey: IQEKLVLCKLJEPX-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{2-[benzyl(methyl)carbamoyl]ethyl}-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-{2-[benzyl(methyl)carbamoyl]ethyl}-4-isopropylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-{3-[benzyl(methyl)amino]-3-oxopropyl}-4-isopropyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.667409
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5849058
• LogD (pH = 7.4): -0.58002174
• Log P: -0.5799356
• 摩尔折射率: 94.2484 cm^3
• 极化性: 36.78241 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.68
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 7