1-[(1R,3S,5S)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-(2-methyl-1H-imidazol-1-yl)propan-1-one

• ChemBase编号: 412213
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1([C@H]2C[C@@H](C[C@@H]1CC2)c1ccc(cc1)OC)C(=O)CCn1c(ncc1)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)CCn1ccnc1C
• InChI: InChI=1S/C21H27N3O2/c1-15-22-10-12-23(15)11-9-21(25)24-18-5-6-19(24)14-17(13-18)16-3-7-20(26-2)8-4-16/h3-4,7-8,10,12,17-19H,5-6,9,11,13-14H2,1-2H3/t17-,18+,19-
• InChIKey: SYFQCIBFVQXYER-REPLKXPHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,3S,5S)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-(2-methyl-1H-imidazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(1R,3S,5S)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-(2-methylimidazol-1-yl)propan-1-one
• 别名: (3-endo)-3-(4-methoxyphenyl)-8-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-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): 1.1833016
• LogD (pH = 7.4): 1.9520574
• Log P: 2.1957717
• 摩尔折射率: 100.88 cm^3
• 极化性: 39.181805 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.57
• LOG S: -3.97
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5