(1R,5S)-6-[(1-ethyl-1H-indol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 411032
• 分子式: C18H25N3
• 平均质量: 283.4112
• 单一同位素质量: 283.20484782
• SMILES: N1(Cc2cc3c(n(cc3)CC)cc2)C[C@@H]2CC[C@H]1CNC2
• Canonical SMILES: CCn1ccc2c1ccc(c2)CN1C[C@H]2CNC[C@@H]1CC2
• InChI: InChI=1S/C18H25N3/c1-2-20-8-7-16-9-14(4-6-18(16)20)12-21-13-15-3-5-17(21)11-19-10-15/h4,6-9,15,17,19H,2-3,5,10-13H2,1H3/t15-,17+/m1/s1
• InChIKey: NSWGTVZUYWXUPQ-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-6-[(1-ethyl-1H-indol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5S)-6-[(1-ethylindol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5S*)-6-[(1-ethyl-1H-indol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.5464742
• LogD (pH = 7.4): -0.450456
• Log P: 2.6280463
• 摩尔折射率: 87.9093 cm^3
• 极化性: 35.556103 Å^3
• 极化表面积: 20.2 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: 2.96
• LOG S: -2.79
• 极化表面积: 20.2 Å^2
• 可自由旋转的化学键: 3