(3aS,6aS)-2-(2-hydroxyethyl)-5-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 320526
• 分子式: C18H24N2O6
• 平均质量: 364.39296
• 单一同位素质量: 364.1634365
• SMILES: [C@]12([C@@H](CN(C1)Cc1c(cc3c(c1)OCO3)OC)CN(C2)CCO)C(=O)O
• Canonical SMILES: OCCN1C[C@H]2[C@@](C1)(CN(C2)Cc1cc2OCOc2cc1OC)C(=O)O
• InChI: InChI=1S/C18H24N2O6/c1-24-14-5-16-15(25-11-26-16)4-12(14)6-20-8-13-7-19(2-3-21)9-18(13,10-20)17(22)23/h4-5,13,21H,2-3,6-11H2,1H3,(H,22,23)/t13-,18-/m1/s1
• InChIKey: AKKTUVXNALZJEM-FZKQIMNGSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(2-hydroxyethyl)-5-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(2-hydroxyethyl)-5-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(2-hydroxyethyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.0643866
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -4.1508875
• LogD (pH = 7.4): -2.89278
• Log P: -2.8180811
• 摩尔折射率: 92.7927 cm^3
• 极化性: 36.528255 Å^3
• 极化表面积: 91.7 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: 8
• 质子供体: 2
• Log P: 1.19
• LOG S: -4.94
• 极化表面积: 91.7 Å^2
• 可自由旋转的化学键: 6