N-methyl-2-{1-methyl-2-oxo-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}pyridine-3-carboxamide

• ChemBase编号: 344401
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: C1(=O)N(C2(CC1c1ccccc1)CCN(c1c(C(=O)NC)cccn1)CC2)C
• Canonical SMILES: CNC(=O)c1cccnc1N1CCC2(CC1)CC(C(=O)N2C)c1ccccc1
• InChI: InChI=1S/C22H26N4O2/c1-23-20(27)17-9-6-12-24-19(17)26-13-10-22(11-14-26)15-18(21(28)25(22)2)16-7-4-3-5-8-16/h3-9,12,18H,10-11,13-15H2,1-2H3,(H,23,27)
• InChIKey: SFFRQFCXEBQFRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{1-methyl-2-oxo-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}pyridine-3-carboxamide
• IUPAC传统名: N-methyl-2-{1-methyl-2-oxo-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}pyridine-3-carboxamide
• 别名: N-methyl-2-(1-methyl-2-oxo-3-phenyl-1,8-diazaspiro[4.5]dec-8-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.111599
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4670857
• LogD (pH = 7.4): 1.6114349
• Log P: 1.6136535
• 摩尔折射率: 109.795 cm^3
• 极化性: 41.16373 Å^3
• 极化表面积: 65.54 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: 1.48
• LOG S: -3.22
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3