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

• ChemBase编号: 758734
• 分子式: C15H22N2O4S2
• 平均质量: 358.47618
• 单一同位素质量: 358.10209919
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)CC)C1)CN(C2)Cc1sc(cc1)C)C(=O)O
• Canonical SMILES: CCS(=O)(=O)N1C[C@H]2[C@@](C1)(CN(C2)Cc1ccc(s1)C)C(=O)O
• InChI: InChI=1S/C15H22N2O4S2/c1-3-23(20,21)17-7-12-6-16(8-13-5-4-11(2)22-13)9-15(12,10-17)14(18)19/h4-5,12H,3,6-10H2,1-2H3,(H,18,19)/t12-,15-/m0/s1
• InChIKey: VMZOGHLPRKIAIV-WFASDCNBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.634197
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7704244
• LogD (pH = 7.4): -1.7749386
• Log P: -1.767355
• 摩尔折射率: 88.9611 cm^3
• 极化性: 35.154312 Å^3
• 极化表面积: 77.92 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: 5
• 质子供体: 1
• Log P: 1.86
• LOG S: -5.47
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4