4-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindole-2-carbonyl]-1-[4-(propan-2-yl)phenyl]pyrrolidin-2-one

• ChemBase编号: 411233
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: N1(C(=O)C2CN(C(=O)C2)c2ccc(cc2)C(C)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)C1CC(=O)N(C1)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C22H30N2O4/c1-13(2)14-3-5-18(6-4-14)24-12-17(9-21(24)27)22(28)23-10-15-7-19(25)20(26)8-16(15)11-23/h3-6,13,15-17,19-20,25-26H,7-12H2,1-2H3/t15-,16+,17?,19+,20-
• InChIKey: OGCABNYDJRMQLF-FAOVNTBZSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindole-2-carbonyl]-1-[4-(propan-2-yl)phenyl]pyrrolidin-2-one
• IUPAC传统名: 4-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydroisoindole-2-carbonyl]-1-(4-isopropylphenyl)pyrrolidin-2-one
• 别名: 4-{[(3aR*,5R*,6S*,7aS*)-5,6-dihydroxyoctahydro-2H-isoindol-2-yl]carbonyl}-1-(4-isopropylphenyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.8971815
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.665628
• LogD (pH = 7.4): 0.66562814
• Log P: 0.66562825
• 摩尔折射率: 105.7395 cm^3
• 极化性: 41.18974 Å^3
• 极化表面积: 81.08 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: 1.17
• LOG S: -3.02
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 3