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

• ChemBase编号: 389959
• 分子式: C15H23N3O4S2
• 平均质量: 373.49082
• 单一同位素质量: 373.11299823
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)CC)C1)CN(C2)Cc1sc(nc1C)C)C(=O)O
• Canonical SMILES: CCS(=O)(=O)N1C[C@H]2[C@@](C1)(CN(C2)Cc1sc(nc1C)C)C(=O)O
• InChI: InChI=1S/C15H23N3O4S2/c1-4-24(21,22)18-6-12-5-17(8-15(12,9-18)14(19)20)7-13-10(2)16-11(3)23-13/h12H,4-9H2,1-3H3,(H,19,20)/t12-,15-/m0/s1
• InChIKey: FAMYGRORZYTBQO-WFASDCNBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.47923
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.2809627
• LogD (pH = 7.4): -3.296372
• Log P: -3.2791238
• 摩尔折射率: 91.0396 cm^3
• 极化性: 36.073353 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: 1.06
• LOG S: -4.9
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 4