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

• ChemBase编号: 335506
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: C12(C(=O)N(C(C)C)CCC2)CN(C(=O)c2cnc(n3cnnc3)cc2)CC1
• Canonical SMILES: CC(N1CCCC2(C1=O)CCN(C2)C(=O)c1ccc(nc1)n1cnnc1)C
• InChI: InChI=1S/C19H24N6O2/c1-14(2)25-8-3-6-19(18(25)27)7-9-23(11-19)17(26)15-4-5-16(20-10-15)24-12-21-22-13-24/h4-5,10,12-14H,3,6-9,11H2,1-2H3
• InChIKey: YZYSPYSUKXJLSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(propan-2-yl)-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-isopropyl-2-[6-(1,2,4-triazol-4-yl)pyridine-3-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-isopropyl-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): 0.17561854
• LogD (pH = 7.4): 0.17602304
• Log P: 0.17602819
• 摩尔折射率: 113.0313 cm^3
• 极化性: 37.852856 Å^3
• 极化表面积: 84.22 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: 5
• 质子供体: 0
• Log P: -0.68
• LOG S: -2.62
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 3