(1R,5S,8R)-3-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-azabicyclo[3.2.1]octan-8-ol

• ChemBase编号: 386310
• 分子式: C17H25NO2
• 平均质量: 275.3859
• 单一同位素质量: 275.18852905
• SMILES: N1(C[C@H]2[C@H]([C@@H](C1)CC2)O)Cc1cc(c(cc1C)OC)C
• Canonical SMILES: COc1cc(C)c(cc1C)CN1C[C@@H]2CC[C@H](C1)[C@@H]2O
• InChI: InChI=1S/C17H25NO2/c1-11-7-16(20-3)12(2)6-15(11)10-18-8-13-4-5-14(9-18)17(13)19/h6-7,13-14,17,19H,4-5,8-10H2,1-3H3/t13-,14+,17+
• InChIKey: XEYWGXFTOWWMEW-HALDLXJZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8R)-3-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-azabicyclo[3.2.1]octan-8-ol
• IUPAC传统名: (1R,5S,8R)-3-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-azabicyclo[3.2.1]octan-8-ol
• 别名: (8-syn)-3-(4-methoxy-2,5-dimethylbenzyl)-3-azabicyclo[3.2.1]octan-8-ol

理论计算性质

JChem

• Acid pKa: 14.615688
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6529083
• LogD (pH = 7.4): 0.8890773
• Log P: 2.5967948
• 摩尔折射率: 81.9012 cm^3
• 极化性: 31.79603 Å^3
• 极化表面积: 32.7 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: 1
• Log P: 2.16
• LOG S: -2.05
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3