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

• ChemBase编号: 489573
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: N1(Cc2n(ccn2)C)[C@@H]2C[C@H](C[C@H]1CC2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1nccn1C
• InChI: InChI=1S/C19H25N3O/c1-21-10-9-20-19(21)13-22-16-5-6-17(22)12-15(11-16)14-3-7-18(23-2)8-4-14/h3-4,7-10,15-17H,5-6,11-13H2,1-2H3/t15-,16+,17-
• InChIKey: NCWUUNGBIGDRDM-BJWYYQGGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3R,5S)-3-(4-methoxyphenyl)-8-[(1-methyl-1H-imidazol-2-yl)methyl]-8-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,3R,5S)-3-(4-methoxyphenyl)-8-[(1-methylimidazol-2-yl)methyl]-8-azabicyclo[3.2.1]octane
• 别名: (3-endo)-3-(4-methoxyphenyl)-8-[(1-methyl-1H-imidazol-2-yl)methyl]-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): 0.1901437
• LogD (pH = 7.4): 1.8709254
• Log P: 2.7318647
• 摩尔折射率: 91.9094 cm^3
• 极化性: 35.74235 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 2.53
• LOG S: -2.62
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4