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

• ChemBase编号: 756515
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)OCC(C)C
• Canonical SMILES: CC(COC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C21H28N2O4/c1-13(2)11-25-21(24)23-10-16(15-3-4-17-18(9-15)27-12-26-17)20-19(23)14-5-7-22(20)8-6-14/h3-4,9,13-14,16,19-20H,5-8,10-12H2,1-2H3/t16-,19+,20+/m0/s1
• InChIKey: HAGWKZGAJVQMND-PWIZWCRZSA-N

名称和登记号

名称

• IUPAC标准名: 2-methylpropyl (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-methylpropyl (2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carboxylate
• 别名: isobutyl (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): 0.59771764
• LogD (pH = 7.4): 2.3201709
• Log P: 2.84087
• 摩尔折射率: 100.4423 cm^3
• 极化性: 39.82529 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: 3.62
• LOG S: -4.0
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 4