propyl (2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate

• ChemBase编号: 444695
• 分子式: C19H25FN2O2
• 平均质量: 332.4124032
• 单一同位素质量: 332.19000627
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C(=O)OCCC
• Canonical SMILES: CCCOC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F
• InChI: InChI=1S/C19H25FN2O2/c1-2-11-24-19(23)22-12-16(13-3-5-15(20)6-4-13)18-17(22)14-7-9-21(18)10-8-14/h3-6,14,16-18H,2,7-12H2,1H3/t16-,17+,18+/m0/s1
• InChIKey: BGZQFHHZKKUNSJ-RCCFBDPRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.5244794
• LogD (pH = 7.4): 2.2890563
• Log P: 2.9953656
• 摩尔折射率: 90.4202 cm^3
• 极化性: 35.174057 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.46
• LOG S: -3.57
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4