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

• ChemBase编号: 394830
• 分子式: C20H27FN2O3
• 平均质量: 362.4383832
• 单一同位素质量: 362.20057095
• SMILES: N1(C(=O)CN2C[C@H]3[C@@H](C2)C[C@@H]([C@@H](C3)O)O)c2c(cc(cc2)F)CCC1C
• Canonical SMILES: O[C@@H]1C[C@H]2CN(C[C@H]2C[C@@H]1O)CC(=O)N1C(C)CCc2c1ccc(c2)F
• InChI: InChI=1S/C20H27FN2O3/c1-12-2-3-13-6-16(21)4-5-17(13)23(12)20(26)11-22-9-14-7-18(24)19(25)8-15(14)10-22/h4-6,12,14-15,18-19,24-25H,2-3,7-11H2,1H3/t12?,14-,15+,18+,19-
• InChIKey: FYTVDJUDCOKMHI-XEVYGSTHSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-1-(6-fluoro-2-methyl-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one
• IUPAC传统名: 2-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydroisoindol-2-yl]-1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
• 别名: (3aR*,5R*,6S*,7aS*)-2-[2-(6-fluoro-2-methyl-3,4-dihydro-1(2H)-quinolinyl)-2-oxoethyl]octahydro-1H-isoindole-5,6-diol

理论计算性质

JChem

• Acid pKa: 13.8971195
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.040938
• LogD (pH = 7.4): 0.65500873
• Log P: 1.1097873
• 摩尔折射率: 96.9267 cm^3
• 极化性: 37.571552 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: 2.2
• LOG S: -3.72
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 2