1-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-hydroxyethan-1-one

• ChemBase编号: 685211
• 分子式: C17H21FN2O2
• 平均质量: 304.3592432
• 单一同位素质量: 304.15870614
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C(=O)CO
• Canonical SMILES: OCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F
• InChI: InChI=1S/C17H21FN2O2/c18-13-3-1-11(2-4-13)14-9-20(15(22)10-21)16-12-5-7-19(8-6-12)17(14)16/h1-4,12,14,16-17,21H,5-10H2/t14-,16+,17+/m0/s1
• InChIKey: OSMMJFKAMHKICN-USXIJHARSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.630971
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8171136
• LogD (pH = 7.4): -0.049857248
• Log P: 0.6794961
• 摩尔折射率: 81.2262 cm^3
• 极化性: 31.432201 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.7
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2