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

• ChemBase编号: 784472
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N1(C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O)CC(=O)NCCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCNC(=O)CN1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• InChI: InChI=1S/C19H28N2O4/c1-25-18-5-3-2-4-13(18)6-7-20-19(24)12-21-10-14-8-16(22)17(23)9-15(14)11-21/h2-5,14-17,22-23H,6-12H2,1H3,(H,20,24)/t14-,15+,16+,17-
• InChIKey: SQIHQMAPMGPOEA-ZYGGUILKSA-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]-N-[2-(2-methoxyphenyl)ethyl]acetamide
• IUPAC传统名: 2-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydroisoindol-2-yl]-N-[2-(2-methoxyphenyl)ethyl]acetamide
• 别名: 2-[(3aR*,5R*,6S*,7aS*)-5,6-dihydroxyoctahydro-2H-isoindol-2-yl]-N-[2-(2-methoxyphenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.885325
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.3237517
• LogD (pH = 7.4): -0.57491386
• Log P: 0.039881695
• 摩尔折射率: 95.5374 cm^3
• 极化性: 37.471355 Å^3
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.69
• LOG S: -2.33
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 6