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

• ChemBase编号: 749448
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C)CN(C2)Cc1nc(cs1)c1ccccc1)C(=O)O
• Canonical SMILES: CC(=O)N1C[C@@H]2[C@](C1)(CN(C2)Cc1scc(n1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C19H21N3O3S/c1-13(23)22-8-15-7-21(11-19(15,12-22)18(24)25)9-17-20-16(10-26-17)14-5-3-2-4-6-14/h2-6,10,15H,7-9,11-12H2,1H3,(H,24,25)/t15-,19-/m1/s1
• InChIKey: FNGOMCOZUAHLQP-DNVCBOLYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5463135
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5541912
• LogD (pH = 7.4): -1.5957707
• Log P: -1.5527965
• 摩尔折射率: 97.8411 cm^3
• 极化性: 39.26067 Å^3
• 极化表面积: 73.74 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: 2.56
• LOG S: -4.09
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4