(1S,5R)-6-(2,6-dimethoxybenzoyl)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 854657
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: C(=O)(N1[C@H]2CN(c3nccnc3)C[C@@H](C1)CC2)c1c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1)OC
• InChI: InChI=1S/C20H24N4O3/c1-26-16-4-3-5-17(27-2)19(16)20(25)24-12-14-6-7-15(24)13-23(11-14)18-10-21-8-9-22-18/h3-5,8-10,14-15H,6-7,11-13H2,1-2H3/t14-,15+/m0/s1
• InChIKey: POVFZZRIFCZYND-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2,6-dimethoxybenzoyl)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2,6-dimethoxybenzoyl)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2,6-dimethoxybenzoyl)-3-(2-pyrazinyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.423225
• LogD (pH = 7.4): 1.4233329
• Log P: 1.4233344
• 摩尔折射率: 102.2259 cm^3
• 极化性: 38.595924 Å^3
• 极化表面积: 67.79 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: 5
• 质子供体: 0
• Log P: 1.44
• LOG S: -3.12
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 4