2-[3-(2,3-dimethoxyphenyl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 724076
• 分子式: C22H23N5O3
• 平均质量: 405.44972
• 单一同位素质量: 405.18008962
• SMILES: N1(C(=O)c2cc(c3c(c(OC)ccc3)OC)cc(n3nnnc3)c2)C2CC(C1)CC2
• Canonical SMILES: COc1cccc(c1OC)c1cc(cc(c1)n1cnnn1)C(=O)N1CC2CC1CC2
• InChI: InChI=1S/C22H23N5O3/c1-29-20-5-3-4-19(21(20)30-2)15-9-16(11-18(10-15)27-13-23-24-25-27)22(28)26-12-14-6-7-17(26)8-14/h3-5,9-11,13-14,17H,6-8,12H2,1-2H3
• InChIKey: JXIIEFYRWMKSOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2,3-dimethoxyphenyl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: 2-[3-(2,3-dimethoxyphenyl)-5-(1,2,3,4-tetrazol-1-yl)benzoyl]-2-azabicyclo[2.2.1]heptane
• 别名: 2-{[2',3'-dimethoxy-5-(1H-tetrazol-1-yl)-3-biphenylyl]carbonyl}-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4421184
• LogD (pH = 7.4): 2.4421186
• Log P: 2.4421186
• 摩尔折射率: 114.4795 cm^3
• 极化性: 44.065346 Å^3
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.71
• LOG S: -4.23
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 3