7-methyl-2-[6-(4H-1,2,4-triazol-4-yl)pyridine-3-carbonyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 695226
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)c2cnc(n3cnnc3)cc2)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)C(=O)c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C17H20N6O2/c1-21-7-2-5-17(16(21)25)6-8-22(10-17)15(24)13-3-4-14(18-9-13)23-11-19-20-12-23/h3-4,9,11-12H,2,5-8,10H2,1H3
• InChIKey: YJARKSRWMZENME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-[6-(4H-1,2,4-triazol-4-yl)pyridine-3-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-[6-(1,2,4-triazol-4-yl)pyridine-3-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-{[6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]carbonyl}-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.59776413
• LogD (pH = 7.4): -0.59735996
• Log P: -0.59735477
• 摩尔折射率: 103.8639 cm^3
• 极化性: 34.188114 Å^3
• 极化表面积: 84.22 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: 5
• 质子供体: 0
• Log P: -1.56
• LOG S: -1.66
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 2