{5-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]furan-2-yl}methanol

• ChemBase编号: 690218
• 分子式: C21H23FN2O3
• 平均质量: 370.4173232
• 单一同位素质量: 370.16927083
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C(=O)c1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F
• InChI: InChI=1S/C21H23FN2O3/c22-15-3-1-13(2-4-15)17-11-24(21(26)18-6-5-16(12-25)27-18)19-14-7-9-23(10-8-14)20(17)19/h1-6,14,17,19-20,25H,7-12H2/t17-,19+,20+/m0/s1
• InChIKey: ABOUTZPIZAOTSP-DFQSSKMNSA-N

名称和登记号

名称

• IUPAC标准名: {5-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]furan-2-yl}methanol
• IUPAC传统名: {5-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]furan-2-yl}methanol
• 别名: (5-{[(3R*,3aR*,7aR*)-3-(4-fluorophenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]carbonyl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.640483
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6260441
• LogD (pH = 7.4): 1.0817935
• Log P: 1.5638165
• 摩尔折射率: 99.2788 cm^3
• 极化性: 37.693928 Å^3
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.45
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 3