3-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide

• ChemBase编号: 660069
• 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](C[C@@H]([C@@H](C2)O)O)C1)CCC(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)CCN1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• InChI: InChI=1S/C19H28N2O4/c1-25-16-4-2-13(3-5-16)10-20-19(24)6-7-21-11-14-8-17(22)18(23)9-15(14)12-21/h2-5,14-15,17-18,22-23H,6-12H2,1H3,(H,20,24)/t14-,15+,17+,18-
• InChIKey: UIPMTUKEVVQHDJ-YJEJQGFLSA-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]-N-[(4-methoxyphenyl)methyl]propanamide
• IUPAC传统名: 3-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydroisoindol-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide
• 别名: 3-[(3aR*,5R*,6S*,7aS*)-5,6-dihydroxyoctahydro-2H-isoindol-2-yl]-N-(4-methoxybenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.886776
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.2643814
• LogD (pH = 7.4): -1.7259005
• Log P: -0.011766774
• 摩尔折射率: 95.4818 cm^3
• 极化性: 37.469215 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: -0.03
• LOG S: -3.02
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 6