(3aS,6aS)-2-(2-hydroxyethyl)-5-{[4-(5-methylfuran-2-yl)phenyl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 471437
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: [C@]12([C@@H](CN(C1)Cc1ccc(c3oc(cc3)C)cc1)CN(C2)CCO)C(=O)O
• Canonical SMILES: OCCN1C[C@H]2[C@@](C1)(CN(C2)Cc1ccc(cc1)c1ccc(o1)C)C(=O)O
• InChI: InChI=1S/C21H26N2O4/c1-15-2-7-19(27-15)17-5-3-16(4-6-17)10-23-12-18-11-22(8-9-24)13-21(18,14-23)20(25)26/h2-7,18,24H,8-14H2,1H3,(H,25,26)/t18-,21-/m1/s1
• InChIKey: SJTNRSQOQROQFV-WIYYLYMNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8141346
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5132718
• LogD (pH = 7.4): -1.8109705
• Log P: -1.3814235
• 摩尔折射率: 103.2394 cm^3
• 极化性: 41.042023 Å^3
• 极化表面积: 77.15 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: 6
• 质子供体: 2
• Log P: 2.94
• LOG S: -6.48
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 6