(1S,5R)-6-[(1-methyl-1H-indol-2-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 548483
• 分子式: C23H28N4
• 平均质量: 360.49522
• 单一同位素质量: 360.23139692
• SMILES: c1(n(c2c(c1)cccc2)C)CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: Cn1c(CN2C[C@H]3CC[C@@H]2CN(C3)Cc2cccnc2)cc2c1cccc2
• InChI: InChI=1S/C23H28N4/c1-25-22(11-20-6-2-3-7-23(20)25)17-27-15-19-8-9-21(27)16-26(14-19)13-18-5-4-10-24-12-18/h2-7,10-12,19,21H,8-9,13-17H2,1H3/t19-,21+/m0/s1
• InChIKey: IFAJVDXOEYMSRX-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(1-methyl-1H-indol-2-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(1-methylindol-2-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1-methyl-1H-indol-2-yl)methyl]-3-(3-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.19568053
• LogD (pH = 7.4): 2.153441
• Log P: 3.081088
• 摩尔折射率: 110.7886 cm^3
• 极化性: 44.24987 Å^3
• 极化表面积: 24.3 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: 3
• 质子供体: 0
• Log P: 2.4
• LOG S: -1.57
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4