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

• ChemBase编号: 320510
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)OCCC
• Canonical SMILES: CCCOC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H26N2O4/c1-2-9-24-20(23)22-11-15(14-3-4-16-17(10-14)26-12-25-16)19-18(22)13-5-7-21(19)8-6-13/h3-4,10,13,15,18-19H,2,5-9,11-12H2,1H3/t15-,18+,19+/m0/s1
• InChIKey: QONUDEKGTLWVIW-KFKAGJAMSA-N

名称和登记号

名称

• IUPAC标准名: propyl (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: propyl (2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carboxylate
• 别名: propyl (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): 0.23274481
• LogD (pH = 7.4): 1.9551982
• Log P: 2.475897
• 摩尔折射率: 95.9707 cm^3
• 极化性: 37.988033 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: 3.27
• LOG S: -3.6
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 4