(1R,5S,8R)-8-methoxy-3-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-3-azabicyclo[3.2.1]octane

• ChemBase编号: 329504
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(C[C@H]2[C@H]([C@@H](C1)CC2)OC)Cc1cc(CN2CCCC2)c(cc1)OC
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1ccc(c(c1)CN1CCCC1)OC
• InChI: InChI=1S/C21H32N2O2/c1-24-20-8-5-16(11-19(20)15-22-9-3-4-10-22)12-23-13-17-6-7-18(14-23)21(17)25-2/h5,8,11,17-18,21H,3-4,6-7,9-10,12-15H2,1-2H3/t17-,18+,21+
• InChIKey: JCPJZAWMYFLZGX-WGMWDUQUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8R)-8-methoxy-3-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-3-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S,8R)-8-methoxy-3-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-3-azabicyclo[3.2.1]octane
• 别名: (8-syn)-8-methoxy-3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)benzyl]-3-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.1825383
• LogD (pH = 7.4): 0.30233675
• Log P: 2.560273
• 摩尔折射率: 102.6537 cm^3
• 极化性: 40.18911 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.25
• LOG S: -2.62
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6