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

• ChemBase编号: 818941
• 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)CC(C)C)Cc1n(cnn1)C(C)C
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCNCC2)Cc1nncn1C(C)C)C
• InChI: InChI=1S/C17H28N6O2/c1-12(2)9-23-16(25)21(10-14-20-19-11-22(14)13(3)4)15(24)17(23)5-7-18-8-6-17/h11-13,18H,5-10H2,1-4H3
• InChIKey: XZSQNIUHLALPSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-3-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-isobutyl-3-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-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): -3.3903089
• LogD (pH = 7.4): -2.6924753
• Log P: -0.1708829
• 摩尔折射率: 95.9546 cm^3
• 极化性: 36.331417 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: 0.89
• LOG S: -2.5
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 5