2-(1-methyl-6-oxo-1,6-dihydropyridine-3-carbonyl)-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 486493
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: c1(C(=O)N2CC3(C(=O)N(C(C)C)CCC3)CC2)cn(c(=O)cc1)C
• Canonical SMILES: CC(N1CCCC2(C1=O)CCN(C2)C(=O)c1ccc(=O)n(c1)C)C
• InChI: InChI=1S/C18H25N3O3/c1-13(2)21-9-4-7-18(17(21)24)8-10-20(12-18)16(23)14-5-6-15(22)19(3)11-14/h5-6,11,13H,4,7-10,12H2,1-3H3
• InChIKey: TVYYKLZDSAPFJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-6-oxo-1,6-dihydropyridine-3-carbonyl)-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-isopropyl-2-(1-methyl-6-oxopyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-isopropyl-2-[(1-methyl-6-oxo-1,6-dihydropyridin-3-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.041291427
• LogD (pH = 7.4): 0.041293353
• Log P: 0.041293375
• 摩尔折射率: 92.3371 cm^3
• 极化性: 34.863247 Å^3
• 极化表面积: 60.93 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: -0.18
• LOG S: -2.77
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 2