(2S)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-5-oxopyrrolidine-2-carboxamide

• ChemBase编号: 561395
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c1(N2CCN(CC2)C)c(CNC(=O)[C@H]2NC(=O)CC2)cccn1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C16H23N5O2/c1-20-7-9-21(10-8-20)15-12(3-2-6-17-15)11-18-16(23)13-4-5-14(22)19-13/h2-3,6,13H,4-5,7-11H2,1H3,(H,18,23)(H,19,22)/t13-/m0/s1
• InChIKey: XZLHEGLNWCLPFH-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-5-oxopyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-5-oxopyrrolidine-2-carboxamide
• 别名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-5-oxo-L-prolinamide

理论计算性质

JChem

• Acid pKa: 11.304112
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.411992
• LogD (pH = 7.4): -0.7257467
• Log P: -0.4165146
• 摩尔折射率: 88.0546 cm^3
• 极化性: 33.33117 Å^3
• 极化表面积: 77.57 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: 4
• 质子供体: 2
• Log P: -1.72
• LOG S: -1.36
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 4