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

• ChemBase编号: 541297
• 分子式: C17H21ClFNO4
• 平均质量: 357.8043432
• 单一同位素质量: 357.11431406
• SMILES: N1(C(=O)C(Oc2c(cc(cc2)F)Cl)C)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)C(Oc1ccc(cc1Cl)F)C
• InChI: InChI=1S/C17H21ClFNO4/c1-9(24-16-3-2-12(19)6-13(16)18)17(23)20-7-10-4-14(21)15(22)5-11(10)8-20/h2-3,6,9-11,14-15,21-22H,4-5,7-8H2,1H3/t9?,10-,11+,14+,15-
• InChIKey: JMXWPNVSZHBHBN-USCMRDRSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.897022
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3490106
• LogD (pH = 7.4): 1.3490105
• Log P: 1.3490106
• 摩尔折射率: 86.6515 cm^3
• 极化性: 33.952522 Å^3
• 极化表面积: 70.0 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: 2
• Log P: 0.74
• LOG S: -2.44
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 3