(3aR,6aR)-2-(2,5-dimethylfuran-3-carbonyl)-5-(oxan-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 826590
• 分子式: C19H26N2O5
• 平均质量: 362.42014
• 单一同位素质量: 362.18417194
• SMILES: [C@]12([C@@H](CN(C(=O)c3c(oc(c3)C)C)C1)CN(C2)C1CCOCC1)C(=O)O
• Canonical SMILES: Cc1oc(c(c1)C(=O)N1C[C@@H]2[C@](C1)(CN(C2)C1CCOCC1)C(=O)O)C
• InChI: InChI=1S/C19H26N2O5/c1-12-7-16(13(2)26-12)17(22)21-9-14-8-20(15-3-5-25-6-4-15)10-19(14,11-21)18(23)24/h7,14-15H,3-6,8-11H2,1-2H3,(H,23,24)/t14-,19-/m1/s1
• InChIKey: DTCIKXRMJWDBGJ-AUUYWEPGSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-(2,5-dimethylfuran-3-carbonyl)-5-(oxan-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-(2,5-dimethylfuran-3-carbonyl)-5-(oxan-4-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-(2,5-dimethyl-3-furoyl)-5-(tetrahydro-2H-pyran-4-yl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5967517
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.70664
• LogD (pH = 7.4): -2.7023034
• Log P: -2.7023401
• 摩尔折射率: 95.8877 cm^3
• 极化性: 36.294964 Å^3
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.3
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 3