6-(2,2-dimethylmorpholin-4-yl)-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 707383
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: N1(c2ncc(C(=O)NCC3CN(CC(C)C)CC3)cc2)CC(OCC1)(C)C
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1ccc(nc1)N1CCOC(C1)(C)C)C
• InChI: InChI=1S/C21H34N4O2/c1-16(2)13-24-8-7-17(14-24)11-23-20(26)18-5-6-19(22-12-18)25-9-10-27-21(3,4)15-25/h5-6,12,16-17H,7-11,13-15H2,1-4H3,(H,23,26)
• InChIKey: WKEPCLPNLKZLDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,2-dimethylmorpholin-4-yl)-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: 6-(2,2-dimethylmorpholin-4-yl)-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyridine-3-carboxamide
• 别名: 6-(2,2-dimethylmorpholin-4-yl)-N-[(1-isobutylpyrrolidin-3-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.601831
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1827502
• LogD (pH = 7.4): -0.12845995
• Log P: 2.3397405
• 摩尔折射率: 110.0633 cm^3
• 极化性: 41.786385 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.41
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6