2-{[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}-3,5-dimethoxybenzoic acid

• ChemBase编号: 770783
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: c1(c(C(=O)O)cc(cc1OC)OC)CN1C[C@H]2[C@H](N(CC2)C)C1
• Canonical SMILES: COc1cc(OC)c(c(c1)C(=O)O)CN1C[C@@H]2[C@H](C1)CCN2C
• InChI: InChI=1S/C17H24N2O4/c1-18-5-4-11-8-19(10-15(11)18)9-14-13(17(20)21)6-12(22-2)7-16(14)23-3/h6-7,11,15H,4-5,8-10H2,1-3H3,(H,20,21)/t11-,15+/m0/s1
• InChIKey: ZHBRWUFYNNRVII-XHDPSFHLSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}-3,5-dimethoxybenzoic acid
• IUPAC传统名: 2-{[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}-3,5-dimethoxybenzoic acid
• 别名: 3,5-dimethoxy-2-{[(3aS*,6aS*)-1-methylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 2.6355276
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6225356
• LogD (pH = 7.4): -1.5062407
• Log P: -1.5068792
• 摩尔折射率: 88.0538 cm^3
• 极化性: 34.026432 Å^3
• 极化表面积: 62.24 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: 1
• Log P: 1.2
• LOG S: -2.56
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5