(3aS,6aS)-5-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 559442
• 分子式: C19H22N2O6
• 平均质量: 374.38778
• 单一同位素质量: 374.14778643
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC=C)CN(C2)Cc1cc2c(c(c1)OC)OCO2)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)Cc1cc(OC)c2c(c1)OCO2)C(=O)O
• InChI: InChI=1S/C19H22N2O6/c1-3-4-21-10-19(18(23)24)9-20(8-13(19)17(21)22)7-12-5-14(25-2)16-15(6-12)26-11-27-16/h3,5-6,13H,1,4,7-11H2,2H3,(H,23,24)/t13-,19-/m0/s1
• InChIKey: CSPFWCDBZYLZFP-DJJJIMSYSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-5-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-5-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-oxo-2-(prop-2-en-1-yl)-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-allyl-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.6523733
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.021976
• LogD (pH = 7.4): -2.0388603
• Log P: -2.0221186
• 摩尔折射率: 95.3363 cm^3
• 极化性: 37.198826 Å^3
• 极化表面积: 88.54 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: 7
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.74
• 极化表面积: 88.54 Å^2
• 可自由旋转的化学键: 6