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

• ChemBase编号: 849582
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)OCC(C)(C)C
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)OCC(C)(C)C
• InChI: InChI=1S/C22H30N2O4/c1-22(2,3)12-26-21(25)24-11-16(15-4-5-17-18(10-15)28-13-27-17)20-19(24)14-6-8-23(20)9-7-14/h4-5,10,14,16,19-20H,6-9,11-13H2,1-3H3/t16-,19+,20+/m0/s1
• InChIKey: PVRQEZBABLCRQB-PWIZWCRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9757185
• LogD (pH = 7.4): 2.6981719
• Log P: 3.2188709
• 摩尔折射率: 104.8404 cm^3
• 极化性: 41.663303 Å^3
• 极化表面积: 51.24 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: 3.97
• LOG S: -4.4
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 4