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

• ChemBase编号: 853315
• 分子式: C15H21N3O6S
• 平均质量: 371.40874
• 单一同位素质量: 371.11510641
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1oc(C(=O)NC)cc1)C(=O)O
• Canonical SMILES: CNC(=O)c1ccc(o1)CN1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C15H21N3O6S/c1-16-13(19)12-4-3-11(24-12)7-17-5-10-6-18(25(2,22)23)9-15(10,8-17)14(20)21/h3-4,10H,5-9H2,1-2H3,(H,16,19)(H,20,21)/t10-,15-/m1/s1
• InChIKey: VOLUXGSMTRFOQZ-MEBBXXQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0061738
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.7697344
• LogD (pH = 7.4): -4.898876
• Log P: -4.7708173
• 摩尔折射率: 88.386 cm^3
• 极化性: 34.566746 Å^3
• 极化表面积: 120.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.91
• LOG S: -2.44
• 极化表面积: 120.16 Å^2
• 可自由旋转的化学键: 4