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

• ChemBase编号: 864985
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: N1(C(=O)c2ccc(Cn3nnnc3)cc2)CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)c1ccc(cc1)Cn1cnnn1
• InChI: InChI=1S/C19H27N7O/c1-23-9-7-19(8-10-23)14-25(12-11-24(19)2)18(27)17-5-3-16(4-6-17)13-26-15-20-21-22-26/h3-6,15H,7-14H2,1-2H3
• InChIKey: CEQHXKFIHQDUFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-4-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 1,9-dimethyl-4-[4-(1,2,3,4-tetrazol-1-ylmethyl)benzoyl]-1,4,9-triazaspiro[5.5]undecane
• 别名: 1,9-dimethyl-4-[4-(1H-tetrazol-1-ylmethyl)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): -3.6589663
• LogD (pH = 7.4): -1.4285954
• Log P: 0.17287166
• 摩尔折射率: 118.4098 cm^3
• 极化性: 39.597656 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.44
• LOG S: -2.27
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 3