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

• ChemBase编号: 657048
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: n1(c(nnn1)CNC(=O)C1NCC2(C1)CCNCC2)c1ccccc1
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C17H23N7O/c25-16(14-10-17(12-20-14)6-8-18-9-7-17)19-11-15-21-22-23-24(15)13-4-2-1-3-5-13/h1-5,14,18,20H,6-12H2,(H,19,25)
• InChIKey: VLNDEBJVXAFRAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.994759
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -6.683035
• LogD (pH = 7.4): -5.3928547
• Log P: -0.2423146
• 摩尔折射率: 95.7576 cm^3
• 极化性: 36.87932 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: 0.13
• LOG S: -3.11
• 极化表面积: 96.76 Å^2
• 可自由旋转的化学键: 4