(5-{[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl}furan-2-yl)methanol

• ChemBase编号: 861049
• 分子式: C21H24F2N2O2
• 平均质量: 374.4242664
• 单一同位素质量: 374.18058446
• SMILES: [C@@H]1([C@@H]2[C@H](N(C1)Cc1oc(cc1)CO)C1CCN2CC1)c1c(c(F)ccc1)F
• Canonical SMILES: OCc1ccc(o1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C21H24F2N2O2/c22-18-3-1-2-16(19(18)23)17-11-25(10-14-4-5-15(12-26)27-14)20-13-6-8-24(9-7-13)21(17)20/h1-5,13,17,20-21,26H,6-12H2/t17-,20+,21+/m0/s1
• InChIKey: FFEVQLQTRMNWLA-IOMROCGXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.726009
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6748507
• LogD (pH = 7.4): 1.0588313
• Log P: 2.349923
• 摩尔折射率: 99.1661 cm^3
• 极化性: 37.801563 Å^3
• 极化表面积: 39.85 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: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -2.35
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 4