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

• ChemBase编号: 426159
• 分子式: C18H23FN2O
• 平均质量: 302.3864232
• 单一同位素质量: 302.17944159
• SMILES: c1([nH]c2c(c1C)cc(cc2)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)Cc1[nH]c2c(c1C)cc(cc2)F
• InChI: InChI=1S/C18H23FN2O/c1-11-15-7-14(19)5-6-16(15)20-17(11)10-21-8-12-3-4-13(9-21)18(12)22-2/h5-7,12-13,18,20H,3-4,8-10H2,1-2H3/t12-,13+,18+
• InChIKey: LQYQOUPKYQLHPD-MCBXIFIFSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-{[(1R,5S,8S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl}-3-methyl-1H-indole
• IUPAC传统名: 5-fluoro-2-{[(1R,5S,8S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl}-3-methyl-1H-indole
• 别名: 5-fluoro-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: 16.810843
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.49440807
• LogD (pH = 7.4): 2.2659214
• Log P: 3.0456364
• 摩尔折射率: 86.3284 cm^3
• 极化性: 34.27811 Å^3
• 极化表面积: 28.26 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: 2
• 质子供体: 1
• Log P: 2.88
• LOG S: -2.86
• 极化表面积: 28.26 Å^2
• 可自由旋转的化学键: 3