2-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide

• ChemBase编号: 782104
• 分子式: C18H25FN2O3
• 平均质量: 336.4011032
• 单一同位素质量: 336.18492089
• SMILES: N1(C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O)CC(=O)NCCc1ccc(F)cc1
• Canonical SMILES: O=C(CN1C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O)NCCc1ccc(cc1)F
• InChI: InChI=1S/C18H25FN2O3/c19-15-3-1-12(2-4-15)5-6-20-18(24)11-21-9-13-7-16(22)17(23)8-14(13)10-21/h1-4,13-14,16-17,22-23H,5-11H2,(H,20,24)/t13-,14+,16-,17-/m0/s1
• InChIKey: HRHAYXHFHCCQPM-FSDCSDTHSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide
• IUPAC传统名: 2-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydroisoindol-2-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide
• 别名: 2-[(3aR*,5S*,6S*,7aS*)-5,6-dihydroxyoctahydro-2H-isoindol-2-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 3
• Log P: 0.82
• LOG S: -2.35

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.853544
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.0524805
• LogD (pH = 7.4): -0.29864907
• Log P: 0.3402549
• 摩尔折射率: 89.2906 cm^3
• 极化性: 34.63637 Å^3
• 极化表面积: 72.8 Å^2