(1S,5R)-6-[(1-ethyl-1H-indol-4-yl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 679101
• 分子式: C19H27N3
• 平均质量: 297.43778
• 单一同位素质量: 297.22049788
• SMILES: N1(Cc2c3ccn(c3ccc2)CC)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CCn1ccc2c1cccc2CN1C[C@H]2CC[C@@H]1CN(C2)C
• InChI: InChI=1S/C19H27N3/c1-3-21-10-9-18-16(5-4-6-19(18)21)13-22-12-15-7-8-17(22)14-20(2)11-15/h4-6,9-10,15,17H,3,7-8,11-14H2,1-2H3/t15-,17+/m0/s1
• InChIKey: BJNKUVJUITWNBE-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(1-ethyl-1H-indol-4-yl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(1-ethylindol-4-yl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1-ethyl-1H-indol-4-yl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.85707647
• LogD (pH = 7.4): 0.79061955
• Log P: 3.0110943
• 摩尔折射率: 93.204 cm^3
• 极化性: 37.403976 Å^3
• 极化表面积: 11.41 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: 0
• Log P: 2.94
• LOG S: -2.87
• 极化表面积: 11.41 Å^2
• 可自由旋转的化学键: 3