5-methoxy-2-{[(1R,5S,8S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl}-3-methyl-1H-indole

• ChemBase编号: 824644
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN1C[C@@H]2[C@@H]([C@H](C1)CC2)OC
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1[nH]c2c(c1C)cc(cc2)OC
• InChI: InChI=1S/C19H26N2O2/c1-12-16-8-15(22-2)6-7-17(16)20-18(12)11-21-9-13-4-5-14(10-21)19(13)23-3/h6-8,13-14,19-20H,4-5,9-11H2,1-3H3/t13-,14+,19+
• InChIKey: GODGVOVMCMGASU-BDQBCWGISA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-{[(1R,5S,8S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl}-3-methyl-1H-indole
• IUPAC传统名: 5-methoxy-2-{[(1R,5S,8S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl}-3-methyl-1H-indole
• 别名: 5-methoxy-2-{[(8-syn)-8-methoxy-3-azabicyclo[3.2.1]oct-3-yl]methyl}-3-methyl-1H-indole

理论计算性质

JChem

• Acid pKa: 17.042734
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.18378955
• LogD (pH = 7.4): 1.955881
• Log P: 2.745263
• 摩尔折射率: 92.5752 cm^3
• 极化性: 37.168488 Å^3
• 极化表面积: 37.49 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: 1
• Log P: 2.66
• LOG S: -2.76
• 极化表面积: 37.49 Å^2
• 可自由旋转的化学键: 4