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

• ChemBase编号: 785712
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(n(nc(n1)C1CC1)c1c(c(ccc1)C)C)C1C2(OC(=O)C1)CCCC2
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)c1nc(nn1c1cccc(c1C)C)C1CC1
• InChI: InChI=1S/C21H25N3O2/c1-13-6-5-7-17(14(13)2)24-20(22-19(23-24)15-8-9-15)16-12-18(25)26-21(16)10-3-4-11-21/h5-7,15-16H,3-4,8-12H2,1-2H3
• InChIKey: GKSJDZFAXRJXGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-cyclopropyl-1-(2,3-dimethylphenyl)-1H-1,2,4-triazol-5-yl]-1-oxaspiro[4.4]nonan-2-one
• IUPAC传统名: 4-[5-cyclopropyl-2-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]-1-oxaspiro[4.4]nonan-2-one
• 别名: 4-[3-cyclopropyl-1-(2,3-dimethylphenyl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.516511
• LogD (pH = 7.4): 4.516527
• Log P: 4.5165277
• 摩尔折射率: 100.1936 cm^3
• 极化性: 38.802715 Å^3
• 极化表面积: 57.01 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: 4
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.47
• 极化表面积: 57.01 Å^2
• 可自由旋转的化学键: 3