4-[3-cyclopropyl-1-(3-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]-1-oxaspiro[4.4]nonan-2-one

• ChemBase编号: 548250
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: n1(c(nc(n1)C1CC1)C1C2(OC(=O)C1)CCCC2)c1ncccc1C
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)c1nc(nn1c1ncccc1C)C1CC1
• InChI: InChI=1S/C19H22N4O2/c1-12-5-4-10-20-17(12)23-18(21-16(22-23)13-6-7-13)14-11-15(24)25-19(14)8-2-3-9-19/h4-5,10,13-14H,2-3,6-9,11H2,1H3
• InChIKey: WNWKJJJKUZAZHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-cyclopropyl-1-(3-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]-1-oxaspiro[4.4]nonan-2-one
• IUPAC传统名: 4-[5-cyclopropyl-2-(3-methylpyridin-2-yl)-1,2,4-triazol-3-yl]-1-oxaspiro[4.4]nonan-2-one
• 别名: 4-[3-cyclopropyl-1-(3-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]-1-oxaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4092233
• LogD (pH = 7.4): 3.4093273
• Log P: 3.4093287
• 摩尔折射率: 93.309 cm^3
• 极化性: 35.493393 Å^3
• 极化表面积: 69.9 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: 1.33
• LOG S: -2.81
• 极化表面积: 69.9 Å^2
• 可自由旋转的化学键: 3