(1R,3R,5S)-8-(dimethyl-1,3-thiazole-5-carbonyl)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane

• ChemBase编号: 730640
• 分子式: C20H24N2O2S
• 平均质量: 356.48176
• 单一同位素质量: 356.15584902
• SMILES: c1(C(=O)N2[C@@H]3C[C@H](C[C@H]2CC3)c2ccc(cc2)OC)c(nc(s1)C)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1sc(nc1C)C
• InChI: InChI=1S/C20H24N2O2S/c1-12-19(25-13(2)21-12)20(23)22-16-6-7-17(22)11-15(10-16)14-4-8-18(24-3)9-5-14/h4-5,8-9,15-17H,6-7,10-11H2,1-3H3/t15-,16+,17-
• InChIKey: WLYJAIWUNHUCOF-BJWYYQGGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3R,5S)-8-(dimethyl-1,3-thiazole-5-carbonyl)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,3R,5S)-8-(dimethyl-1,3-thiazole-5-carbonyl)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane
• 别名: (3-endo)-8-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9556665
• LogD (pH = 7.4): 2.9557538
• Log P: 2.955755
• 摩尔折射率: 99.0847 cm^3
• 极化性: 38.022396 Å^3
• 极化表面积: 42.43 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: 2.66
• LOG S: -4.07
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3