8-{2-methyl-3-oxo-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl}-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 449310
• 分子式: C20H31N5O3
• 平均质量: 389.49184
• 单一同位素质量: 389.24268988
• SMILES: n12c(=O)n(nc1CCC(C2)C(=O)N1CCC2(CN(C(=O)C2)CC(C)C)CC1)C
• Canonical SMILES: CC(CN1CC2(CC1=O)CCN(CC2)C(=O)C1CCc2n(C1)c(=O)n(n2)C)C
• InChI: InChI=1S/C20H31N5O3/c1-14(2)11-24-13-20(10-17(24)26)6-8-23(9-7-20)18(27)15-4-5-16-21-22(3)19(28)25(16)12-15/h14-15H,4-13H2,1-3H3
• InChIKey: PHAJSMJIBAZQEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{2-methyl-3-oxo-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl}-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-{2-methyl-3-oxo-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl}-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-isobutyl-8-[(2-methyl-3-oxo-2,3,5,6,7,8-hexahydro[1,2,4]triazolo[4,3-a]pyridin-6-yl)carbonyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2624037
• LogD (pH = 7.4): 0.26240468
• Log P: 0.26240468
• 摩尔折射率: 104.4621 cm^3
• 极化性: 40.199688 Å^3
• 极化表面积: 76.53 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: 4
• 质子供体: 0
• Log P: -1.02
• LOG S: -2.48
• 极化表面积: 80.44 Å^2
• 可自由旋转的化学键: 3