(3aS,6aS)-2-ethyl-5-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 541519
• 分子式: C16H20N4O3S
• 平均质量: 348.42
• 单一同位素质量: 348.12561152
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC)CN(C2)Cc1n2c(nc1C)scc2)C(=O)O
• Canonical SMILES: CCN1C[C@@]2([C@H](C1=O)CN(C2)Cc1c(C)nc2n1ccs2)C(=O)O
• InChI: InChI=1S/C16H20N4O3S/c1-3-19-9-16(14(22)23)8-18(6-11(16)13(19)21)7-12-10(2)17-15-20(12)4-5-24-15/h4-5,11H,3,6-9H2,1-2H3,(H,22,23)/t11-,16-/m0/s1
• InChIKey: IGLUQMUAKBZDIH-ZBEGNZNMSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-ethyl-5-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-ethyl-5-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-1-oxo-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-ethyl-5-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9475622
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9924586
• LogD (pH = 7.4): -3.002807
• Log P: -2.9863403
• 摩尔折射率: 100.6155 cm^3
• 极化性: 34.043854 Å^3
• 极化表面积: 78.15 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: 2.28
• LOG S: -3.69
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 4