(3aS,6aS)-2-[(3-hydroxy-4-methoxyphenyl)methyl]-5-(oxan-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 313726
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: [C@@]12([C@H](CN(C1)C1CCOCC1)CN(C2)Cc1cc(c(cc1)OC)O)C(=O)O
• Canonical SMILES: COc1ccc(cc1O)CN1C[C@@H]2[C@](C1)(CN(C2)C1CCOCC1)C(=O)O
• InChI: InChI=1S/C20H28N2O5/c1-26-18-3-2-14(8-17(18)23)9-21-10-15-11-22(16-4-6-27-7-5-16)13-20(15,12-21)19(24)25/h2-3,8,15-16,23H,4-7,9-13H2,1H3,(H,24,25)/t15-,20-/m0/s1
• InChIKey: QAPPXNCOPHMCDC-YWZLYKJASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.3716528
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.6666057
• LogD (pH = 7.4): -2.2381341
• Log P: -2.117481
• 摩尔折射率: 101.1899 cm^3
• 极化性: 39.488457 Å^3
• 极化表面积: 82.47 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: 7
• 质子供体: 2
• Log P: 2.5
• LOG S: -6.15
• 极化表面积: 82.47 Å^2
• 可自由旋转的化学键: 5