(3aS,6aS)-2-methyl-5-{[5-(methylcarbamoyl)thiophen-3-yl]sulfonyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 476451
• 分子式: C14H19N3O5S2
• 平均质量: 373.44776
• 单一同位素质量: 373.07661272
• SMILES: S(=O)(=O)(c1cc(sc1)C(=O)NC)N1C[C@@]2([C@H](C1)CN(C2)C)C(=O)O
• Canonical SMILES: CNC(=O)c1scc(c1)S(=O)(=O)N1C[C@H]2[C@@](C1)(CN(C2)C)C(=O)O
• InChI: InChI=1S/C14H19N3O5S2/c1-15-12(18)11-3-10(6-23-11)24(21,22)17-5-9-4-16(2)7-14(9,8-17)13(19)20/h3,6,9H,4-5,7-8H2,1-2H3,(H,15,18)(H,19,20)/t9-,14-/m0/s1
• InChIKey: GVPUMOGEOLYLGY-XPTSAGLGSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-methyl-5-{[5-(methylcarbamoyl)thiophen-3-yl]sulfonyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-methyl-5-[5-(methylcarbamoyl)thiophen-3-ylsulfonyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-methyl-5-({5-[(methylamino)carbonyl]-3-thienyl}sulfonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.6202223
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.4599075
• LogD (pH = 7.4): -3.4818926
• Log P: -3.4602237
• 摩尔折射率: 88.5439 cm^3
• 极化性: 34.513912 Å^3
• 极化表面积: 107.02 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: 2
• Log P: 0.48
• LOG S: -2.33
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 3