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

• ChemBase编号: 674265
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1c(N2CCN(CC2)C)nccc1)C1CC1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)C1CC(=O)N(C1)C1CC1
• InChI: InChI=1S/C19H27N5O2/c1-22-7-9-23(10-8-22)18-14(3-2-6-20-18)12-21-19(26)15-11-17(25)24(13-15)16-4-5-16/h2-3,6,15-16H,4-5,7-13H2,1H3,(H,21,26)
• InChIKey: JCXABOWQSPBCTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.372165
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0340443
• LogD (pH = 7.4): -0.347722
• Log P: -0.038561612
• 摩尔折射率: 100.4185 cm^3
• 极化性: 38.119495 Å^3
• 极化表面积: 68.78 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: 4
• 质子供体: 1
• Log P: -1.0
• LOG S: -2.26
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 5