(1R,5S,8S)-3-[(3-chloro-4-methoxyphenyl)methyl]-8-methoxy-3-azabicyclo[3.2.1]octane

• ChemBase编号: 475331
• 分子式: C16H22ClNO2
• 平均质量: 295.80438
• 单一同位素质量: 295.13390663
• SMILES: N1(C[C@@H]2[C@@H]([C@H](C1)CC2)OC)Cc1cc(c(cc1)OC)Cl
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1ccc(c(c1)Cl)OC
• InChI: InChI=1S/C16H22ClNO2/c1-19-15-6-3-11(7-14(15)17)8-18-9-12-4-5-13(10-18)16(12)20-2/h3,6-7,12-13,16H,4-5,8-10H2,1-2H3/t12-,13+,16+
• InChIKey: SLQILSHBMPAUSF-VIKVFOODSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8S)-3-[(3-chloro-4-methoxyphenyl)methyl]-8-methoxy-3-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S,8S)-3-[(3-chloro-4-methoxyphenyl)methyl]-8-methoxy-3-azabicyclo[3.2.1]octane
• 别名: (8-syn)-3-(3-chloro-4-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): 0.029846791
• LogD (pH = 7.4): 1.7953854
• Log P: 2.8171234
• 摩尔折射率: 81.3748 cm^3
• 极化性: 32.061306 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: 2.82
• LOG S: -2.76
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 4