(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(3,6-dimethylpyrazin-2-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 827182
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(c2nc(cnc2C)C)[C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1
• Canonical SMILES: Cc1cnc(c(n1)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C22H26N4O2/c1-13-10-23-14(2)22(24-13)26-11-17(16-3-4-18-19(9-16)28-12-27-18)21-20(26)15-5-7-25(21)8-6-15/h3-4,9-10,15,17,20-21H,5-8,11-12H2,1-2H3/t17-,20+,21+/m0/s1
• InChIKey: IRRRUZBAAQESIQ-IOMROCGXSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(3,6-dimethylpyrazin-2-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(3,6-dimethylpyrazin-2-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)-1-(3,6-dimethylpyrazin-2-yl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.6377949
• LogD (pH = 7.4): 1.134934
• Log P: 2.0633545
• 摩尔折射率: 106.4845 cm^3
• 极化性: 41.099052 Å^3
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.54
• LOG S: -3.97
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 2