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

• ChemBase编号: 738405
• 分子式: C16H20ClNO4
• 平均质量: 325.7873
• 单一同位素质量: 325.10808581
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)Cl)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)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C16H20ClNO4/c17-12-3-9(1-2-13(12)19)4-16(22)18-7-10-5-14(20)15(21)6-11(10)8-18/h1-3,10-11,14-15,19-21H,4-8H2/t10-,11+,14+,15-
• InChIKey: KGIZWEGRTPDCPN-AGCIHXOGSA-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-(3-chloro-4-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydroisoindol-2-yl]-2-(3-chloro-4-hydroxyphenyl)ethanone
• 别名: (3aR*,5R*,6S*,7aS*)-2-[(3-chloro-4-hydroxyphenyl)acetyl]octahydro-1H-isoindole-5,6-diol

理论计算性质

JChem

• Acid pKa: 7.9332542
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.6498278
• LogD (pH = 7.4): 0.54071987
• Log P: 0.6514154
• 摩尔折射率: 82.6819 cm^3
• 极化性: 32.29382 Å^3
• 极化表面积: 81.0 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: 4
• 质子供体: 3
• Log P: 0.35
• LOG S: -1.29
• 极化表面积: 81.0 Å^2
• 可自由旋转的化学键: 2