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

• ChemBase编号: 526073
• 分子式: C18H26N2O5
• 平均质量: 350.40944
• 单一同位素质量: 350.18417194
• SMILES: N1(C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O)CC(=O)Nc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(NC(=O)CN2C[C@@H]3[C@H](C2)C[C@@H]([C@H](C3)O)O)cc(c1)OC
• InChI: InChI=1S/C18H26N2O5/c1-24-14-5-13(6-15(7-14)25-2)19-18(23)10-20-8-11-3-16(21)17(22)4-12(11)9-20/h5-7,11-12,16-17,21-22H,3-4,8-10H2,1-2H3,(H,19,23)/t11-,12+,16-,17-/m0/s1
• InChIKey: XMLXVFSJHODDHB-LZDSYCOUSA-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-(3,5-dimethoxyphenyl)acetamide
• IUPAC传统名: 2-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydroisoindol-2-yl]-N-(3,5-dimethoxyphenyl)acetamide
• 别名: 2-[(3aR*,5S*,6S*,7aS*)-5,6-dihydroxyoctahydro-2H-isoindol-2-yl]-N-(3,5-dimethoxyphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.79556
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.952165
• LogD (pH = 7.4): -0.38625982
• Log P: -0.11335545
• 摩尔折射率: 94.1914 cm^3
• 极化性: 36.325195 Å^3
• 极化表面积: 91.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.67
• LOG S: -2.33
• 极化表面积: 91.26 Å^2
• 可自由旋转的化学键: 5