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

• ChemBase编号: 715692
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: n1(c2c(CNC(=O)C3NCC4(C3)CCNCC4)cccn2)ncnc1
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)NCc1cccnc1n1cncn1
• InChI: InChI=1S/C17H23N7O/c25-16(14-8-17(10-22-14)3-6-18-7-4-17)21-9-13-2-1-5-20-15(13)24-12-19-11-23-24/h1-2,5,11-12,14,18,22H,3-4,6-10H2,(H,21,25)
• InChIKey: VXBOVSPNLWMCSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.922109
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -7.0176525
• LogD (pH = 7.4): -5.72764
• Log P: -0.57682145
• 摩尔折射率: 95.1881 cm^3
• 极化性: 36.186234 Å^3
• 极化表面积: 96.76 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: -1.91
• LOG S: -1.37
• 极化表面积: 96.76 Å^2
• 可自由旋转的化学键: 4