2-[(1R,5S)-6-azabicyclo[3.2.1]octane-6-carbonyl]-3,5,7-trimethyl-1H-indole

• ChemBase编号: 589094
• 分子式: C19H24N2O
• 平均质量: 296.40666
• 单一同位素质量: 296.1888634
• SMILES: c1(C(=O)N2[C@@H]3C[C@H](C2)CCC3)[nH]c2c(c1C)cc(cc2C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)N1C[C@H]2C[C@@H]1CCC2
• InChI: InChI=1S/C19H24N2O/c1-11-7-12(2)17-16(8-11)13(3)18(20-17)19(22)21-10-14-5-4-6-15(21)9-14/h7-8,14-15,20H,4-6,9-10H2,1-3H3/t14-,15+/m1/s1
• InChIKey: IDSKJMVKFSIRJX-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,5S)-6-azabicyclo[3.2.1]octane-6-carbonyl]-3,5,7-trimethyl-1H-indole
• IUPAC传统名: 2-[(1R,5S)-6-azabicyclo[3.2.1]octane-6-carbonyl]-3,5,7-trimethyl-1H-indole
• 别名: 2-[(1R*,5S*)-6-azabicyclo[3.2.1]oct-6-ylcarbonyl]-3,5,7-trimethyl-1H-indole

理论计算性质

JChem

• Acid pKa: 14.051225
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.076407
• LogD (pH = 7.4): 4.0764074
• Log P: 4.0764074
• 摩尔折射率: 90.1706 cm^3
• 极化性: 35.12297 Å^3
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 2.79
• LOG S: -3.75
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 1