(3aR,6aR)-2-methanesulfonyl-5-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 537675
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1nc2n(c1)ccc(c2)C)C(=O)O
• Canonical SMILES: Cc1ccn2c(c1)nc(c2)CN1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C17H22N4O4S/c1-12-3-4-20-9-14(18-15(20)5-12)8-19-6-13-7-21(26(2,24)25)11-17(13,10-19)16(22)23/h3-5,9,13H,6-8,10-11H2,1-2H3,(H,22,23)/t13-,17-/m1/s1
• InChIKey: MHCUBRJSGZGQAM-CXAGYDPISA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-methanesulfonyl-5-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-methanesulfonyl-5-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]-5-(methylsulfonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8111799
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.395227
• LogD (pH = 7.4): -3.5352757
• Log P: -3.3926473
• 摩尔折射率: 96.5399 cm^3
• 极化性: 37.597233 Å^3
• 极化表面积: 95.22 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: 0.78
• LOG S: -4.7
• 极化表面积: 95.22 Å^2
• 可自由旋转的化学键: 3