3-{2-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

• ChemBase编号: 723622
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C(=O)CN1C(=O)OCC1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CN1CCOC1=O
• InChI: InChI=1S/C20H24FN3O3/c21-15-3-1-13(2-4-15)16-11-24(17(25)12-23-9-10-27-20(23)26)18-14-5-7-22(8-6-14)19(16)18/h1-4,14,16,18-19H,5-12H2/t16-,18+,19+/m0/s1
• InChIKey: BGTVFPBYAUXKNQ-QXAKKESOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.32949
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5144008
• LogD (pH = 7.4): 0.25844464
• Log P: 1.0629032
• 摩尔折射率: 96.8788 cm^3
• 极化性: 37.550438 Å^3
• 极化表面积: 53.09 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: 0
• Log P: 2.0
• LOG S: -3.63
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3