(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(6-ethyl-2-methylpyrimidin-4-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 831590
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: N1(c2nc(nc(c2)CC)C)[C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1
• Canonical SMILES: CCc1nc(C)nc(c1)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H28N4O2/c1-3-17-11-21(25-14(2)24-17)27-12-18(16-4-5-19-20(10-16)29-13-28-19)23-22(27)15-6-8-26(23)9-7-15/h4-5,10-11,15,18,22-23H,3,6-9,12-13H2,1-2H3/t18-,22+,23+/m0/s1
• InChIKey: CBXFQINMGRNVNA-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-(6-ethyl-2-methylpyrimidin-4-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-(6-ethyl-2-methylpyrimidin-4-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)-1-(6-ethyl-2-methylpyrimidin-4-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): 0.101036854
• LogD (pH = 7.4): 2.8135521
• Log P: 3.8688412
• 摩尔折射率: 112.1224 cm^3
• 极化性: 42.936054 Å^3
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.64
• LOG S: -4.16
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 3