(3aR,6aR)-2-acetyl-5-(1,3-thiazol-4-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 455644
• 分子式: C13H17N3O3S
• 平均质量: 295.35738
• 单一同位素质量: 295.09906242
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C)CN(C2)Cc1ncsc1)C(=O)O
• Canonical SMILES: CC(=O)N1C[C@@H]2[C@](C1)(CN(C2)Cc1cscn1)C(=O)O
• InChI: InChI=1S/C13H17N3O3S/c1-9(17)16-3-10-2-15(4-11-5-20-8-14-11)6-13(10,7-16)12(18)19/h5,8,10H,2-4,6-7H2,1H3,(H,18,19)/t10-,13-/m1/s1
• InChIKey: HPFVUQYFQJOQPI-ZWNOBZJWSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-acetyl-5-(1,3-thiazol-4-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-acetyl-5-(1,3-thiazol-4-ylmethyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-acetyl-5-(1,3-thiazol-4-ylmethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3335562
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.550381
• LogD (pH = 7.4): -3.7113392
• Log P: -3.5538285
• 摩尔折射率: 73.2277 cm^3
• 极化性: 28.42124 Å^3
• 极化表面积: 73.74 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: 5
• 质子供体: 1
• Log P: -0.69
• LOG S: -2.08
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3