(2S,4R)-4-hydroxy-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)pyrrolidine-2-carboxamide

• ChemBase编号: 751754
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c1(N2CCN(c3ncccc3)CC2)c(CNC(=O)[C@H]2NC[C@@H](C2)O)cccn1
• Canonical SMILES: O[C@H]1CN[C@@H](C1)C(=O)NCc1cccnc1N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C20H26N6O2/c27-16-12-17(23-14-16)20(28)24-13-15-4-3-7-22-19(15)26-10-8-25(9-11-26)18-5-1-2-6-21-18/h1-7,16-17,23,27H,8-14H2,(H,24,28)/t16-,17+/m1/s1
• InChIKey: FNEHZXWXRBRVTL-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-hydroxy-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-hydroxy-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-hydroxy-N-{[2-(4-pyridin-2-ylpiperazin-1-yl)pyridin-3-yl]methyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.532185
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -4.139432
• LogD (pH = 7.4): -1.2797859
• Log P: 0.4962214
• 摩尔折射率: 108.0041 cm^3
• 极化性: 40.725636 Å^3
• 极化表面积: 93.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.47
• LOG S: -2.04
• 极化表面积: 93.62 Å^2
• 可自由旋转的化学键: 5