3-[2-(3-methyl-4H-1,2,4-triazol-4-yl)ethyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 773245
• 分子式: C16H26N6O2
• 平均质量: 334.41664
• 单一同位素质量: 334.2117241
• SMILES: N1(C(=O)N(C2(C1=O)CCNCC2)CC(C)C)CCn1c(nnc1)C
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCNCC2)CCn1cnnc1C)C
• InChI: InChI=1S/C16H26N6O2/c1-12(2)10-22-15(24)21(9-8-20-11-18-19-13(20)3)14(23)16(22)4-6-17-7-5-16/h11-12,17H,4-10H2,1-3H3
• InChIKey: QARCIBWPGMUVLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-methyl-4H-1,2,4-triazol-4-yl)ethyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-isobutyl-3-[2-(3-methyl-4H-1,2,4-triazol-4-yl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.0375857
• LogD (pH = 7.4): -3.3387256
• Log P: -0.81711984
• 摩尔折射率: 91.3773 cm^3
• 极化性: 34.50278 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.01
• LOG S: -2.96
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 5