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

• ChemBase编号: 737087
• 分子式: C24H30N4
• 平均质量: 374.5218
• 单一同位素质量: 374.24704698
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C24H30N4/c1-17-5-8-23-22(10-17)18(2)24(26-23)16-28-14-20-6-7-21(28)15-27(13-20)12-19-4-3-9-25-11-19/h3-5,8-11,20-21,26H,6-7,12-16H2,1-2H3/t20-,21+/m0/s1
• InChIKey: QWJLCVBATWBGPO-LEWJYISDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.997189
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.99072075
• LogD (pH = 7.4): 2.9511647
• Log P: 3.884255
• 摩尔折射率: 115.9743 cm^3
• 极化性: 46.01779 Å^3
• 极化表面积: 35.16 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: 1
• Log P: 2.92
• LOG S: -2.12
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4