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

• ChemBase编号: 426306
• 分子式: C14H21N3O4S2
• 平均质量: 359.46424
• 单一同位素质量: 359.09734817
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1nc(sc1C)C)C(=O)O
• Canonical SMILES: Cc1sc(c(n1)CN1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)C)C(=O)O)C
• InChI: InChI=1S/C14H21N3O4S2/c1-9-12(15-10(2)22-9)6-16-4-11-5-17(23(3,20)21)8-14(11,7-16)13(18)19/h11H,4-8H2,1-3H3,(H,18,19)/t11-,14-/m1/s1
• InChIKey: BTUHNRHSDMVYSY-BXUZGUMPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.369051
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.2873535
• LogD (pH = 7.4): -3.4427416
• Log P: -3.2911303
• 摩尔折射率: 86.3257 cm^3
• 极化性: 34.2522 Å^3
• 极化表面积: 90.81 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: 0.53
• LOG S: -4.34
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 3