(3aR,6aR)-2-methanesulfonyl-5-(5-methyl-1,3,4-thiadiazol-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 690456
• 分子式: C11H16N4O4S2
• 平均质量: 332.39914
• 单一同位素质量: 332.06129701
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(c1sc(nn1)C)C2)C(=O)O
• Canonical SMILES: Cc1nnc(s1)N1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C11H16N4O4S2/c1-7-12-13-10(20-7)14-3-8-4-15(21(2,18)19)6-11(8,5-14)9(16)17/h8H,3-6H2,1-2H3,(H,16,17)/t8-,11-/m1/s1
• InChIKey: NFMCAQGUYMOXCX-LDYMZIIASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.860967
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.0031826
• LogD (pH = 7.4): -4.5920167
• Log P: -1.3575492
• 摩尔折射率: 77.2736 cm^3
• 极化性: 29.539576 Å^3
• 极化表面积: 103.7 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: 1
• Log P: -0.71
• LOG S: -1.93
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 2