5-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carbonyl}-1-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 583312
• 分子式: C24H31N3O2
• 平均质量: 393.52184
• 单一同位素质量: 393.24162725
• SMILES: c1(C(=O)N2CCC3(CC(CN(C3)CC)c3ccccc3)CC2)cn(c(=O)cc1)C
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)C(=O)c1ccc(=O)n(c1)C)c1ccccc1
• InChI: InChI=1S/C24H31N3O2/c1-3-26-17-21(19-7-5-4-6-8-19)15-24(18-26)11-13-27(14-12-24)23(29)20-9-10-22(28)25(2)16-20/h4-10,16,21H,3,11-15,17-18H2,1-2H3
• InChIKey: YZBCDVFDNFSWEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carbonyl}-1-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carbonyl}-1-methylpyridin-2-one
• 别名: 5-[(2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)carbonyl]-1-methylpyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.400479
• LogD (pH = 7.4): -0.19600922
• Log P: 2.0080297
• 摩尔折射率: 117.4086 cm^3
• 极化性: 44.676888 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 2.24
• LOG S: -3.98
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3