2-methyl-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 385801
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n1c(n[nH]c1CNC(=O)C1N(CC2(C1)CCNCC2)C)c1ccccc1
• Canonical SMILES: CN1CC2(CC1C(=O)NCc1[nH]nc(n1)c1ccccc1)CCNCC2
• InChI: InChI=1S/C19H26N6O/c1-25-13-19(7-9-20-10-8-19)11-15(25)18(26)21-12-16-22-17(24-23-16)14-5-3-2-4-6-14/h2-6,15,20H,7-13H2,1H3,(H,21,26)(H,22,23,24)
• InChIKey: RNYVTQUPOXIQHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: 2-methyl-N-[(5-phenyl-2H-1,2,4-triazol-3-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: 2-methyl-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)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: 3
• LogD (pH = 5.5): -4.5686536
• LogD (pH = 7.4): -1.8624951
• Log P: -0.5171988
• 摩尔折射率: 112.39 cm^3
• 极化性: 39.587048 Å^3
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 8.343036

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.83
• LOG S: -2.49
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 4