(3aR,6aR)-2-methanesulfonyl-5-(3-methylthiophene-2-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 831423
• 分子式: C14H18N2O5S2
• 平均质量: 358.43312
• 单一同位素质量: 358.06571369
• SMILES: [C@@]12([C@H](CN(C(=O)c3c(ccs3)C)C1)CN(S(=O)(=O)C)C2)C(=O)O
• Canonical SMILES: Cc1ccsc1C(=O)N1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C14H18N2O5S2/c1-9-3-4-22-11(9)12(17)15-5-10-6-16(23(2,20)21)8-14(10,7-15)13(18)19/h3-4,10H,5-8H2,1-2H3,(H,18,19)/t10-,14-/m1/s1
• InChIKey: SIPALOJEGPTJET-QMTHXVAHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1370993
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7020456
• LogD (pH = 7.4): -3.3989117
• Log P: -0.32365873
• 摩尔折射率: 84.4027 cm^3
• 极化性: 32.92308 Å^3
• 极化表面积: 94.99 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: 5
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.33
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 2