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

• ChemBase编号: 333083
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: n1c(nnn1C)c1ccc(C(=O)N2CC3(N(CC2)C)CCN(CC3)C)cc1
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)c1ccc(cc1)c1nnn(n1)C
• InChI: InChI=1S/C19H27N7O/c1-23-10-8-19(9-11-23)14-26(13-12-24(19)2)18(27)16-6-4-15(5-7-16)17-20-22-25(3)21-17/h4-7H,8-14H2,1-3H3
• InChIKey: DQVQMDYWTOXHHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.7454271
• LogD (pH = 7.4): -0.49177837
• Log P: 1.1037109
• 摩尔折射率: 128.8988 cm^3
• 极化性: 40.266357 Å^3
• 极化表面积: 70.39 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: 0
• Log P: 0.91
• LOG S: -2.67
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 2