6-[3-(2,5-dimethoxyphenyl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

• ChemBase编号: 704274
• 分子式: C26H31N5O3
• 平均质量: 461.55604
• 单一同位素质量: 461.24268988
• SMILES: N1(C(=O)c2cc(c3c(ccc(c3)OC)OC)cc(n3nnnc3)c2)C2CC(C1)(CC(C2)(C)C)C
• Canonical SMILES: COc1ccc(cc1c1cc(cc(c1)n1cnnn1)C(=O)N1CC2(CC1CC(C2)(C)C)C)OC
• InChI: InChI=1S/C26H31N5O3/c1-25(2)12-20-13-26(3,14-25)15-30(20)24(32)18-8-17(9-19(10-18)31-16-27-28-29-31)22-11-21(33-4)6-7-23(22)34-5/h6-11,16,20H,12-15H2,1-5H3
• InChIKey: SDYTXTIWFZWLSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(2,5-dimethoxyphenyl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• IUPAC传统名: 6-[3-(2,5-dimethoxyphenyl)-5-(1,2,3,4-tetrazol-1-yl)benzoyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• 别名: 6-{[2',5'-dimethoxy-5-(1H-tetrazol-1-yl)-3-biphenylyl]carbonyl}-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.851754
• LogD (pH = 7.4): 3.8517542
• Log P: 3.8517542
• 摩尔折射率: 132.5023 cm^3
• 极化性: 51.43149 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: 4.17
• LOG S: -5.64
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 3