N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 455547
• 分子式: C16H28N6O
• 平均质量: 320.43312
• 单一同位素质量: 320.23245955
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)C1NCC2(C1)CCNCC2)C
• Canonical SMILES: CC(n1cnnc1CN(C(=O)C1NCC2(C1)CCNCC2)C)C
• InChI: InChI=1S/C16H28N6O/c1-12(2)22-11-19-20-14(22)9-21(3)15(23)13-8-16(10-18-13)4-6-17-7-5-16/h11-13,17-18H,4-10H2,1-3H3
• InChIKey: GKKJQADLIUTMCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -7.5811834
• LogD (pH = 7.4): -6.31874
• Log P: -1.1379255
• 摩尔折射率: 90.9545 cm^3
• 极化性: 34.775448 Å^3
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.7
• LOG S: -2.25
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 4