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

• ChemBase编号: 773265
• 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(sc1)CC)C(=O)O
• Canonical SMILES: CCc1scc(n1)CN1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C14H21N3O4S2/c1-3-12-15-11(7-22-12)6-16-4-10-5-17(23(2,20)21)9-14(10,8-16)13(18)19/h7,10H,3-6,8-9H2,1-2H3,(H,18,19)/t10-,14-/m1/s1
• InChIKey: KZYYPRGJUDDYFW-QMTHXVAHSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-methanesulfonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-methanesulfonyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-[(2-ethyl-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: 3.1486433
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.2172215
• LogD (pH = 7.4): -3.504874
• Log P: -3.2164917
• 摩尔折射率: 85.8963 cm^3
• 极化性: 34.32747 Å^3
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.6
• LOG S: -4.4
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 4