3-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 703886
• 分子式: C17H28N6O2
• 平均质量: 348.44322
• 单一同位素质量: 348.22737417
• SMILES: N1(C(=O)N(C2(C1=O)CCNCC2)CCC(C)C)Cc1nc(nn1C)C
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCNCC2)Cc1nc(nn1C)C)C
• InChI: InChI=1S/C17H28N6O2/c1-12(2)5-10-23-16(25)22(11-14-19-13(3)20-21(14)4)15(24)17(23)6-8-18-9-7-17/h12,18H,5-11H2,1-4H3
• InChIKey: XMIYNLIOPBMVBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[(1,3-dimethyl-1H-1,2,4-triazol-5-yl)methyl]-1-(3-methylbutyl)-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): -2.821692
• LogD (pH = 7.4): -2.0257523
• Log P: 0.5172815
• 摩尔折射率: 106.0994 cm^3
• 极化性: 36.24628 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: 0.8
• LOG S: -2.42
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 5