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

• ChemBase编号: 656661
• 分子式: C14H24N2O3
• 平均质量: 268.35196
• 单一同位素质量: 268.17869264
• SMILES: N1(C(=O)NC2CCCC2)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)NC1CCCC1)C
• InChI: InChI=1S/C14H24N2O3/c1-9(2)11-7-16(8-12(11)13(17)18)14(19)15-10-5-3-4-6-10/h9-12H,3-8H2,1-2H3,(H,15,19)(H,17,18)/t11-,12+/m0/s1
• InChIKey: UECQJJQAOBLJGD-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.6407413
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6283236
• LogD (pH = 7.4): -1.1490209
• Log P: 1.5429063
• 摩尔折射率: 71.494 cm^3
• 极化性: 27.953188 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.09
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3