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

• ChemBase编号: 793990
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)c2cnc(n3cnnc3)cc2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1ccc(nc1)n1cnnc1)CC1CC1
• InChI: InChI=1S/C20H24N6O2/c27-18(16-4-5-17(21-10-16)26-13-22-23-14-26)25-9-7-20(12-25)6-1-8-24(19(20)28)11-15-2-3-15/h4-5,10,13-15H,1-3,6-9,11-12H2
• InChIKey: LXDSYHZVJOYBLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-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-(cyclopropylmethyl)-2-[6-(1,2,4-triazol-4-yl)pyridine-3-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-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): 0.18281206
• LogD (pH = 7.4): 0.18321732
• Log P: 0.18322249
• 摩尔折射率: 115.8059 cm^3
• 极化性: 38.968765 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.66
• LOG S: -2.72
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4