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

• ChemBase编号: 769045
• 分子式: C15H21N3O3S
• 平均质量: 323.41054
• 单一同位素质量: 323.13036255
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C)CN(C2)Cc1nc(sc1)CC)C(=O)O
• Canonical SMILES: CCc1scc(n1)CN1C[C@H]2[C@@](C1)(CN(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C15H21N3O3S/c1-3-13-16-12(7-22-13)6-17-4-11-5-18(10(2)19)9-15(11,8-17)14(20)21/h7,11H,3-6,8-9H2,1-2H3,(H,20,21)/t11-,15-/m1/s1
• InChIKey: OAYBETZNSKFCSV-IAQYHMDHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4164357
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.734454
• LogD (pH = 7.4): -2.8537526
• Log P: -2.7364936
• 摩尔折射率: 82.2953 cm^3
• 极化性: 31.995955 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: 0.5
• LOG S: -1.99
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4