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

• ChemBase编号: 413977
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)N1CC2(C(=O)N(CCC2)C)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)C(=O)c1ccc(n(c1=O)C)C(C)C
• InChI: InChI=1S/C19H27N3O3/c1-13(2)15-7-6-14(16(23)21(15)4)17(24)22-11-9-19(12-22)8-5-10-20(3)18(19)25/h6-7,13H,5,8-12H2,1-4H3
• InChIKey: GBQJKEQEWHZUIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-[1-methyl-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(6-isopropyl-1-methyl-2-oxopyridine-3-carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(6-isopropyl-1-methyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-7-methyl-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): 0.5096668
• LogD (pH = 7.4): 0.5096675
• Log P: 0.5096676
• 摩尔折射率: 98.0595 cm^3
• 极化性: 36.699272 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: 0.41
• LOG S: -2.07
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 2