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

• ChemBase编号: 777787
• 分子式: C18H24N2O5
• 平均质量: 348.39356
• 单一同位素质量: 348.16852188
• SMILES: [C@]12([C@@H](CN(C(=O)c3c(occ3)C)C1)CN(C2)C1CCOCC1)C(=O)O
• Canonical SMILES: Cc1occc1C(=O)N1C[C@@H]2[C@](C1)(CN(C2)C1CCOCC1)C(=O)O
• InChI: InChI=1S/C18H24N2O5/c1-12-15(4-7-25-12)16(21)20-9-13-8-19(14-2-5-24-6-3-14)10-18(13,11-20)17(22)23/h4,7,13-14H,2-3,5-6,8-11H2,1H3,(H,22,23)/t13-,18-/m1/s1
• InChIKey: HJVNAZMITPYNPC-FZKQIMNGSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-(2-methylfuran-3-carbonyl)-5-(oxan-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-(2-methylfuran-3-carbonyl)-5-(oxan-4-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-(2-methyl-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: 3.510649
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.905408
• LogD (pH = 7.4): -2.9018614
• Log P: -2.9018824
• 摩尔折射率: 90.738 cm^3
• 极化性: 34.539513 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: 2.42
• LOG S: -3.81
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 3