1-ethyl-6-{[(1R,5S,8S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl}-1H-indole

• ChemBase编号: 750820
• 分子式: C19H26N2O
• 平均质量: 298.42254
• 单一同位素质量: 298.20451346
• SMILES: N1(C[C@@H]2[C@@H]([C@H](C1)CC2)OC)Cc1cc2n(ccc2cc1)CC
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1ccc2c(c1)n(CC)cc2
• InChI: InChI=1S/C19H26N2O/c1-3-21-9-8-15-5-4-14(10-18(15)21)11-20-12-16-6-7-17(13-20)19(16)22-2/h4-5,8-10,16-17,19H,3,6-7,11-13H2,1-2H3/t16-,17+,19+
• InChIKey: GPQLJTJRTWQJKE-DZFIZOCASA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-6-{[(1R,5S,8S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl}-1H-indole
• IUPAC传统名: 1-ethyl-6-{[(1R,5S,8S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl}indole
• 别名: 1-ethyl-6-{[(8-syn)-8-methoxy-3-azabicyclo[3.2.1]oct-3-yl]methyl}-1H-indole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.22349554
• LogD (pH = 7.4): 1.9836257
• Log P: 3.049996
• 摩尔折射率: 90.8386 cm^3
• 极化性: 36.52619 Å^3
• 极化表面积: 17.4 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: 2
• 质子供体: 0
• Log P: 3.21
• LOG S: -3.11
• 极化表面积: 17.4 Å^2
• 可自由旋转的化学键: 4