2-{[(3aR,6aS)-5-methyl-octahydropyrrolo[3,4-c]pyrrol-2-yl]sulfonyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 542719
• 分子式: C15H21N3O4S2
• 平均质量: 371.47494
• 单一同位素质量: 371.09734817
• SMILES: S(=O)(=O)(c1c(c2c(s1)CNCC2)C(=O)O)N1C[C@H]2[C@@H](C1)CN(C2)C
• Canonical SMILES: CN1C[C@@H]2[C@H](C1)CN(C2)S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C15H21N3O4S2/c1-17-5-9-7-18(8-10(9)6-17)24(21,22)15-13(14(19)20)11-2-3-16-4-12(11)23-15/h9-10,16H,2-8H2,1H3,(H,19,20)/t9-,10+
• InChIKey: AGYTUXOYJKMJQT-AOOOYVTPSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3aR,6aS)-5-methyl-octahydropyrrolo[3,4-c]pyrrol-2-yl]sulfonyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-[(3aR,6aS)-5-methyl-hexahydropyrrolo[3,4-c]pyrrol-2-ylsulfonyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-{[(3aR*,6aS*)-5-methylhexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]sulfonyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7794104
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.9516654
• LogD (pH = 7.4): -3.2376716
• Log P: -2.966575
• 摩尔折射率: 91.4824 cm^3
• 极化性: 35.954536 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.14
• LOG S: -1.79
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 2