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

• ChemBase编号: 518795
• 分子式: C15H24N2O3
• 平均质量: 280.36266
• 单一同位素质量: 280.17869264
• SMILES: N1(C(=O)NC2CCCCC2)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)NC1CCCCC1
• InChI: InChI=1S/C15H24N2O3/c18-14(19)13-9-17(8-12(13)10-6-7-10)15(20)16-11-4-2-1-3-5-11/h10-13H,1-9H2,(H,16,20)(H,18,19)/t12-,13+/m0/s1
• InChIKey: VIMBQDAOHBJDPQ-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.4504237
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.4384899
• LogD (pH = 7.4): -1.3248847
• Log P: 1.523749
• 摩尔折射率: 74.2928 cm^3
• 极化性: 29.069256 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: 2.32
• LOG S: -3.23
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3