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: 407469
• 分子式: C13H20N6O2
• 平均质量: 292.3369
• 单一同位素质量: 292.16477391
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)Cc1n(cnn1)C(C)C
• Canonical SMILES: O=C1NC2(C(=O)N1Cc1nncn1C(C)C)CCNCC2
• InChI: InChI=1S/C13H20N6O2/c1-9(2)19-8-15-17-10(19)7-18-11(20)13(16-12(18)21)3-5-14-6-4-13/h8-9,14H,3-7H2,1-2H3,(H,16,21)
• InChIKey: CZXVGJTZDBXALU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 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]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 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

• Acid pKa: 11.303411
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.8582945
• LogD (pH = 7.4): -4.160696
• Log P: -1.90243
• 摩尔折射率: 77.3137 cm^3
• 极化性: 29.007744 Å^3
• 极化表面积: 92.15 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: 2
• Log P: -0.28
• LOG S: -2.4
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 3