2-ethyl-9-{2-methyl-3-oxo-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 695490
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: n12c(=O)n(nc1CCC(C2)C(=O)N1CCC2(CN(C(=O)CC2)CC)CC1)C
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)C2CCc3n(C2)c(=O)n(n3)C)CCC1=O
• InChI: InChI=1S/C19H29N5O3/c1-3-22-13-19(7-6-16(22)25)8-10-23(11-9-19)17(26)14-4-5-15-20-21(2)18(27)24(15)12-14/h14H,3-13H2,1-2H3
• InChIKey: RFQOYRSLQDTHLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-{2-methyl-3-oxo-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-{2-methyl-3-oxo-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl}-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-[(2-methyl-3-oxo-2,3,5,6,7,8-hexahydro[1,2,4]triazolo[4,3-a]pyridin-6-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.18052235
• LogD (pH = 7.4): -0.18052188
• Log P: -0.18052186
• 摩尔折射率: 100.0675 cm^3
• 极化性: 38.368008 Å^3
• 极化表面积: 76.53 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: 4
• 质子供体: 0
• Log P: -1.67
• LOG S: -1.82
• 极化表面积: 80.44 Å^2
• 可自由旋转的化学键: 2