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

• ChemBase编号: 562087
• 分子式: C16H28N2O3
• 平均质量: 296.40512
• 单一同位素质量: 296.20999277
• SMILES: [C@@H]1([C@@H](CN(C1)CCC(=O)NC1CCCC1)C(C)C)C(=O)O
• Canonical SMILES: O=C(NC1CCCC1)CCN1C[C@H]([C@@H](C1)C(C)C)C(=O)O
• InChI: InChI=1S/C16H28N2O3/c1-11(2)13-9-18(10-14(13)16(20)21)8-7-15(19)17-12-5-3-4-6-12/h11-14H,3-10H2,1-2H3,(H,17,19)(H,20,21)/t13-,14+/m0/s1
• InChIKey: UFLXUDQPTIHLST-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[2-(cyclopentylcarbamoyl)ethyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[2-(cyclopentylcarbamoyl)ethyl]-4-isopropylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[3-(cyclopentylamino)-3-oxopropyl]-4-isopropyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.458745
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1763864
• LogD (pH = 7.4): -1.1735755
• Log P: -1.1733879
• 摩尔折射率: 81.1523 cm^3
• 极化性: 32.001778 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 1.83
• LOG S: -2.92
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6