6-{3-[(2-chlorophenyl)methyl]-1,2-oxazole-5-carbonyl}-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

• ChemBase编号: 351350
• 分子式: C21H25ClN2O2
• 平均质量: 372.8884
• 单一同位素质量: 372.16045573
• SMILES: c1(C(=O)N2C3CC(C2)(CC(C3)(C)C)C)cc(no1)Cc1c(Cl)cccc1
• Canonical SMILES: O=C(N1CC2(CC1CC(C2)(C)C)C)c1onc(c1)Cc1ccccc1Cl
• InChI: InChI=1S/C21H25ClN2O2/c1-20(2)10-16-11-21(3,12-20)13-24(16)19(25)18-9-15(23-26-18)8-14-6-4-5-7-17(14)22/h4-7,9,16H,8,10-13H2,1-3H3
• InChIKey: BEXHAOUSAVCKRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[(2-chlorophenyl)methyl]-1,2-oxazole-5-carbonyl}-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• IUPAC传统名: 6-{3-[(2-chlorophenyl)methyl]-1,2-oxazole-5-carbonyl}-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• 别名: 6-{[3-(2-chlorobenzyl)-5-isoxazolyl]carbonyl}-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.336748
• LogD (pH = 7.4): 4.336748
• Log P: 4.336748
• 摩尔折射率: 102.9425 cm^3
• 极化性: 39.342434 Å^3
• 极化表面积: 46.34 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: 3
• 质子供体: 0
• Log P: 4.72
• LOG S: -5.69
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 3