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

• ChemBase编号: 632092
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: n1c(n[nH]c1CNC(=O)C1N(CC2(C1)CCNCC2)C)c1ccncc1
• Canonical SMILES: CN1CC2(CC1C(=O)NCc1[nH]nc(n1)c1ccncc1)CCNCC2
• InChI: InChI=1S/C18H25N7O/c1-25-12-18(4-8-20-9-5-18)10-14(25)17(26)21-11-15-22-16(24-23-15)13-2-6-19-7-3-13/h2-3,6-7,14,20H,4-5,8-12H2,1H3,(H,21,26)(H,22,23,24)
• InChIKey: XLEOQERRSVJYJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: 2-methyl-N-{[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: 2-methyl-N-{[3-(4-pyridinyl)-1H-1,2,4-triazol-5-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 7.578433
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -5.770168
• LogD (pH = 7.4): -2.9511578
• Log P: -1.7840238
• 摩尔折射率: 110.2331 cm^3
• 极化性: 38.694416 Å^3
• 极化表面积: 98.83 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: 6
• 质子供体: 3
• Log P: -0.43
• LOG S: -2.73
• 极化表面积: 98.83 Å^2
• 可自由旋转的化学键: 4