1-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-3-(4-fluorophenyl)propan-1-one

• ChemBase编号: 401830
• 分子式: C17H22FNO3
• 平均质量: 307.3598832
• 单一同位素质量: 307.15837179
• SMILES: N1(C(=O)CCc2ccc(F)cc2)C[C@H]2[C@@H](C1)C[C@@H]([C@H](C2)O)O
• Canonical SMILES: O[C@H]1C[C@@H]2CN(C[C@@H]2C[C@@H]1O)C(=O)CCc1ccc(cc1)F
• InChI: InChI=1S/C17H22FNO3/c18-14-4-1-11(2-5-14)3-6-17(22)19-9-12-7-15(20)16(21)8-13(12)10-19/h1-2,4-5,12-13,15-16,20-21H,3,6-10H2/t12-,13+,15-,16-/m0/s1
• InChIKey: LEVAVUVHXPVSRI-XRGAULLZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-3-(4-fluorophenyl)propan-1-one
• IUPAC传统名: 1-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydroisoindol-2-yl]-3-(4-fluorophenyl)propan-1-one
• 别名: (3aR*,5S*,6S*,7aS*)-2-[3-(4-fluorophenyl)propanoyl]octahydro-1H-isoindole-5,6-diol

理论计算性质

JChem

• Acid pKa: 13.8972
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.93820643
• LogD (pH = 7.4): 0.9382065
• Log P: 0.9382066
• 摩尔折射率: 80.7136 cm^3
• 极化性: 31.274591 Å^3
• 极化表面积: 60.77 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: 3
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.37
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3