1,9-dimethyl-4-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 700114
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: N1(C(=O)c2c(c3nnn[nH]3)cccc2)CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)c1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C18H25N7O/c1-23-9-7-18(8-10-23)13-25(12-11-24(18)2)17(26)15-6-4-3-5-14(15)16-19-21-22-20-16/h3-6H,7-13H2,1-2H3,(H,19,20,21,22)
• InChIKey: RXXCNQWMTAGUOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-4-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 1,9-dimethyl-4-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-1,4,9-triazaspiro[5.5]undecane
• 别名: 1,9-dimethyl-4-[2-(1H-tetrazol-5-yl)benzoyl]-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 4.113211
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.389017
• LogD (pH = 7.4): -1.6683992
• Log P: -1.6107002
• 摩尔折射率: 113.6828 cm^3
• 极化性: 38.515293 Å^3
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.17
• LOG S: -3.25
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 2