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

• ChemBase编号: 717767
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)Cc1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H28N4O2/c1-2-21-24-10-15(11-25-21)12-27-13-18(17-3-4-19-20(9-17)29-14-28-19)23-22(27)16-5-7-26(23)8-6-16/h3-4,9-11,16,18,22-23H,2,5-8,12-14H2,1H3/t18-,22+,23+/m0/s1
• InChIKey: HTAGBLUXKMCYOO-CDNPAEQRSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-[(2-ethylpyrimidin-5-yl)methyl]-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-[(2-ethylpyrimidin-5-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)-1-[(2-ethylpyrimidin-5-yl)methyl]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): -0.62198454
• LogD (pH = 7.4): 1.0971526
• Log P: 2.7713149
• 摩尔折射率: 111.3315 cm^3
• 极化性: 43.401318 Å^3
• 极化表面积: 50.72 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: 6
• 质子供体: 0
• Log P: 1.8
• LOG S: -2.59
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 4