(1R,5S,8R)-3-[(2,3-difluoro-6-methoxyphenyl)methyl]-8-methoxy-3-azabicyclo[3.2.1]octane

• ChemBase编号: 734043
• 分子式: C16H21F2NO2
• 平均质量: 297.3402464
• 单一同位素质量: 297.15403536
• SMILES: c1(c(c(ccc1OC)F)F)CN1C[C@H]2[C@H]([C@@H](C1)CC2)OC
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1c(OC)ccc(c1F)F
• InChI: InChI=1S/C16H21F2NO2/c1-20-14-6-5-13(17)15(18)12(14)9-19-7-10-3-4-11(8-19)16(10)21-2/h5-6,10-11,16H,3-4,7-9H2,1-2H3/t10-,11+,16+
• InChIKey: OPWKBQXEINMAJJ-CDMJZVDBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8R)-3-[(2,3-difluoro-6-methoxyphenyl)methyl]-8-methoxy-3-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S,8R)-3-[(2,3-difluoro-6-methoxyphenyl)methyl]-8-methoxy-3-azabicyclo[3.2.1]octane
• 别名: (8-syn)-3-(2,3-difluoro-6-methoxybenzyl)-8-methoxy-3-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): 0.5956955
• LogD (pH = 7.4): 2.1933694
• Log P: 2.4984825
• 摩尔折射率: 77.0028 cm^3
• 极化性: 29.548904 Å^3
• 极化表面积: 21.7 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: 2.42
• LOG S: -2.43
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 4