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

• ChemBase编号: 674002
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)Cc1n(cnc1)CC
• Canonical SMILES: CCn1cncc1CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H28N4O2/c1-2-24-13-23-10-17(24)11-26-12-18(16-3-4-19-20(9-16)28-14-27-19)22-21(26)15-5-7-25(22)8-6-15/h3-4,9-10,13,15,18,21-22H,2,5-8,11-12,14H2,1H3/t18-,21+,22+/m0/s1
• InChIKey: OQCLMSYISSSAHX-VLCRHTCISA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6608062
• LogD (pH = 7.4): 0.045282904
• Log P: 1.8568696
• 摩尔折射率: 107.8935 cm^3
• 极化性: 42.001545 Å^3
• 极化表面积: 42.76 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: 1.64
• LOG S: -2.37
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 4