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

• ChemBase编号: 701726
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: N1(C(=O)NC2CCCC2)C[C@H]([C@@H](C1)c1ncccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccccn1)NC1CCCC1
• InChI: InChI=1S/C16H21N3O3/c20-15(21)13-10-19(16(22)18-11-5-1-2-6-11)9-12(13)14-7-3-4-8-17-14/h3-4,7-8,11-13H,1-2,5-6,9-10H2,(H,18,22)(H,20,21)/t12-,13-/m1/s1
• InChIKey: HKERVMZZDGMYSV-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.957252
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.43857592
• LogD (pH = 7.4): -2.1130195
• Log P: 0.19091961
• 摩尔折射率: 79.8076 cm^3
• 极化性: 31.123758 Å^3
• 极化表面积: 82.53 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: 4
• 质子供体: 2
• Log P: 1.29
• LOG S: -1.21
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 3