3-{[3-(N-methylacetamido)pyrrolidin-1-yl]methyl}-N-(5-methylpyridin-3-yl)benzamide

• ChemBase编号: 494695
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C(=O)(Nc1cc(cnc1)C)c1cc(CN2CC(N(C(=O)C)C)CC2)ccc1
• Canonical SMILES: Cc1cncc(c1)NC(=O)c1cccc(c1)CN1CCC(C1)N(C(=O)C)C
• InChI: InChI=1S/C21H26N4O2/c1-15-9-19(12-22-11-15)23-21(27)18-6-4-5-17(10-18)13-25-8-7-20(14-25)24(3)16(2)26/h4-6,9-12,20H,7-8,13-14H2,1-3H3,(H,23,27)
• InChIKey: MJFMKUASSSYDCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(N-methylacetamido)pyrrolidin-1-yl]methyl}-N-(5-methylpyridin-3-yl)benzamide
• IUPAC传统名: 3-{[3-(N-methylacetamido)pyrrolidin-1-yl]methyl}-N-(5-methylpyridin-3-yl)benzamide
• 别名: 3-({3-[acetyl(methyl)amino]pyrrolidin-1-yl}methyl)-N-(5-methylpyridin-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.882434
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6588714
• LogD (pH = 7.4): 1.0894704
• Log P: 1.4960171
• 摩尔折射率: 107.8754 cm^3
• 极化性: 40.53657 Å^3
• 极化表面积: 65.54 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: 0.84
• LOG S: -2.59
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5