3-{[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]methyl}-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 390992
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN1C[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)Cc1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C19H24N2O3/c1-20-16-5-3-2-4-12(16)6-15(19(20)24)11-21-9-13-7-17(22)18(23)8-14(13)10-21/h2-6,13-14,17-18,22-23H,7-11H2,1H3/t13-,14+,17+,18-
• InChIKey: LZEJLVHSMVDFDW-PURYLZLUSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]methyl}-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydroisoindol-2-yl]methyl}-1-methylquinolin-2-one
• 别名: 3-{[(3aR*,5R*,6S*,7aS*)-5,6-dihydroxyoctahydro-2H-isoindol-2-yl]methyl}-1-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.8972225
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3164613
• LogD (pH = 7.4): -0.54378873
• Log P: 0.3842667
• 摩尔折射率: 93.1687 cm^3
• 极化性: 35.87415 Å^3
• 极化表面积: 64.01 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: 2
• Log P: 0.91
• LOG S: -2.37
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 2