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

• ChemBase编号: 638240
• 分子式: C15H18N4O3S
• 平均质量: 334.39342
• 单一同位素质量: 334.10996146
• SMILES: c1(n2c(nc(c2)C)sc1)C(=O)N1C[C@@]2([C@H](C1)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)c1csc2n1cc(n2)C)C(=O)O
• InChI: InChI=1S/C15H18N4O3S/c1-9-3-19-11(6-23-14(19)16-9)12(20)18-5-10-4-17(2)7-15(10,8-18)13(21)22/h3,6,10H,4-5,7-8H2,1-2H3,(H,21,22)/t10-,15-/m0/s1
• InChIKey: PUYOBAJZWGPMPH-BONVTDFDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8226714
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3588157
• LogD (pH = 7.4): -3.3350537
• Log P: -3.3331594
• 摩尔折射率: 96.5228 cm^3
• 极化性: 32.026806 Å^3
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.86
• LOG S: -2.21
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 2