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

• ChemBase编号: 532645
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: c1(C(=O)N2CCC3(CC(CN(C3)C)c3ccccc3)CC2)cn(c(=O)cc1)C
• Canonical SMILES: CN1CC(CC2(C1)CCN(CC2)C(=O)c1ccc(=O)n(c1)C)c1ccccc1
• InChI: InChI=1S/C23H29N3O2/c1-24-15-20(18-6-4-3-5-7-18)14-23(17-24)10-12-26(13-11-23)22(28)19-8-9-21(27)25(2)16-19/h3-9,16,20H,10-15,17H2,1-2H3
• InChIKey: FXGKSQNYTVNTIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6969886
• LogD (pH = 7.4): -0.3155488
• Log P: 1.6512216
• 摩尔折射率: 112.66 cm^3
• 极化性: 42.833668 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.43
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 2