(3aR,6aR)-2-methanesulfonyl-5-[(5-propylfuran-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 515048
• 分子式: C16H24N2O5S
• 平均质量: 356.43716
• 单一同位素质量: 356.14059288
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1oc(cc1)CCC)C(=O)O
• Canonical SMILES: CCCc1ccc(o1)CN1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C16H24N2O5S/c1-3-4-13-5-6-14(23-13)9-17-7-12-8-18(24(2,21)22)11-16(12,10-17)15(19)20/h5-6,12H,3-4,7-11H2,1-2H3,(H,19,20)/t12-,16-/m1/s1
• InChIKey: NDWFCOVEJWTHRJ-MLGOLLRUSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-methanesulfonyl-5-[(5-propylfuran-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-methanesulfonyl-5-[(5-propylfuran-2-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-(methylsulfonyl)-5-[(5-propyl-2-furyl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2460427
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6064389
• LogD (pH = 7.4): -2.6388748
• Log P: -2.606068
• 摩尔折射率: 88.8081 cm^3
• 极化性: 35.209015 Å^3
• 极化表面积: 91.06 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: 1.87
• LOG S: -5.47
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 5