(3S,4S)-1-(cyclopentylcarbamoyl)-4-cyclopropylpyrrolidine-3-carboxylic acid

• ChemBase编号: 742820
• 分子式: C14H22N2O3
• 平均质量: 266.33608
• 单一同位素质量: 266.16304257
• SMILES: N1(C(=O)NC2CCCC2)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)NC1CCCC1
• InChI: InChI=1S/C14H22N2O3/c17-13(18)12-8-16(7-11(12)9-5-6-9)14(19)15-10-3-1-2-4-10/h9-12H,1-8H2,(H,15,19)(H,17,18)/t11-,12+/m0/s1
• InChIKey: ZHWMCVHQQDXBHI-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(cyclopentylcarbamoyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-(cyclopentylcarbamoyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(cyclopentylamino)carbonyl]-4-cyclopropyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.5172744
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.0546891
• LogD (pH = 7.4): -1.7157843
• Log P: 1.0791804
• 摩尔折射率: 69.6918 cm^3
• 极化性: 27.23796 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: 1.75
• LOG S: -2.64
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3