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

• ChemBase编号: 580725
• 分子式: C25H28ClN5O2
• 平均质量: 465.97512
• 单一同位素质量: 465.19315284
• SMILES: N1(C(=O)c2cc(c3c(ccc(c3)Cl)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)Cl
• InChI: InChI=1S/C25H28ClN5O2/c1-24(2)11-20-12-25(3,13-24)14-30(20)23(32)17-7-16(8-19(9-17)31-15-27-28-29-31)21-10-18(26)5-6-22(21)33-4/h5-10,15,20H,11-14H2,1-4H3
• InChIKey: FFONPVNTOKEPMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(5-chloro-2-methoxyphenyl)-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-(5-chloro-2-methoxyphenyl)-5-(1,2,3,4-tetrazol-1-yl)benzoyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• 别名: 6-{[5'-chloro-2'-methoxy-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.61347
• LogD (pH = 7.4): 4.61347
• Log P: 4.61347
• 摩尔折射率: 130.8439 cm^3
• 极化性: 50.76971 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.94
• LOG S: -6.64
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 3