N-methyl-2-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}pyridine-4-carboxamide

• ChemBase编号: 508497
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: c1(N2CCC3(CC(CN(C3)C)c3ccccc3)CC2)cc(C(=O)NC)ccn1
• Canonical SMILES: CNC(=O)c1ccnc(c1)N1CCC2(CC1)CN(C)CC(C2)c1ccccc1
• InChI: InChI=1S/C23H30N4O/c1-24-22(28)19-8-11-25-21(14-19)27-12-9-23(10-13-27)15-20(16-26(2)17-23)18-6-4-3-5-7-18/h3-8,11,14,20H,9-10,12-13,15-17H2,1-2H3,(H,24,28)
• InChIKey: QULQZSQVCPSCHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}pyridine-4-carboxamide
• IUPAC传统名: N-methyl-2-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}pyridine-4-carboxamide
• 别名: N-methyl-2-(2-methyl-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.2208185
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5780757
• LogD (pH = 7.4): 0.70808285
• Log P: 2.8676114
• 摩尔折射率: 114.7215 cm^3
• 极化性: 43.25105 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.67
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3