2-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindole-2-carbonyl]-1,4-dihydroquinolin-4-one

• ChemBase编号: 427976
• 分子式: C18H20N2O4
• 平均质量: 328.3624
• 单一同位素质量: 328.14230713
• SMILES: c1(C(=O)N2C[C@H]3[C@@H](C2)C[C@@H]([C@H](C3)O)O)[nH]c2c(c(=O)c1)cccc2
• Canonical SMILES: O[C@H]1C[C@@H]2CN(C[C@@H]2C[C@@H]1O)C(=O)c1cc(=O)c2c([nH]1)cccc2
• InChI: InChI=1S/C18H20N2O4/c21-15-7-14(19-13-4-2-1-3-12(13)15)18(24)20-8-10-5-16(22)17(23)6-11(10)9-20/h1-4,7,10-11,16-17,22-23H,5-6,8-9H2,(H,19,21)/t10-,11+,16-,17-/m0/s1
• InChIKey: RXHHHFVCJKDDAU-YNHQPCIGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.288719
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.31681836
• LogD (pH = 7.4): 0.26750374
• Log P: 0.3174984
• 摩尔折射率: 90.8546 cm^3
• 极化性: 33.66997 Å^3
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.69
• LOG S: -2.18
• 极化表面积: 93.63 Å^2
• 可自由旋转的化学键: 1