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

• ChemBase编号: 391368
• 分子式: C19H23FN2O
• 平均质量: 314.3971232
• 单一同位素质量: 314.17944159
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C(=O)C1CC1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)C1CC1
• InChI: InChI=1S/C19H23FN2O/c20-15-5-3-12(4-6-15)16-11-22(19(23)14-1-2-14)17-13-7-9-21(10-8-13)18(16)17/h3-6,13-14,16-18H,1-2,7-11H2/t16-,17+,18+/m0/s1
• InChIKey: DUOPESPSLCYLPA-RCCFBDPRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.26229846
• LogD (pH = 7.4): 1.5084223
• Log P: 2.2765403
• 摩尔折射率: 86.9232 cm^3
• 极化性: 33.7419 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.77
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2