(3S,4S)-4-(pyridin-2-yl)-1-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 545185
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)C2(N3CCCC3)CCCC2)C[C@H]([C@@H](C1)c1ncccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccn1)C(=O)C1(CCCC1)N1CCCC1
• InChI: InChI=1S/C20H27N3O3/c24-18(25)16-14-22(13-15(16)17-7-1-4-10-21-17)19(26)20(8-2-3-9-20)23-11-5-6-12-23/h1,4,7,10,15-16H,2-3,5-6,8-9,11-14H2,(H,24,25)/t15-,16-/m1/s1
• InChIKey: PADVGEAEPWKMNR-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(pyridin-2-yl)-1-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-(pyridin-2-yl)-1-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-(2-pyridinyl)-1-{[1-(1-pyrrolidinyl)cyclopentyl]carbonyl}-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7867758
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1945052
• LogD (pH = 7.4): -1.1674616
• Log P: -1.1627344
• 摩尔折射率: 97.244 cm^3
• 极化性: 38.125343 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.38
• LOG S: -1.69
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4