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

• ChemBase编号: 589874
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCCC1)CN(C2)Cc1nc(sc1)CC)C(=O)O
• Canonical SMILES: CCc1scc(n1)CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)C1CCCC1)C(=O)O
• InChI: InChI=1S/C19H27N3O3S/c1-2-16-20-15(10-26-16)9-21-7-14-8-22(12-19(14,11-21)18(24)25)17(23)13-5-3-4-6-13/h10,13-14H,2-9,11-12H2,1H3,(H,24,25)/t14-,19-/m0/s1
• InChIKey: YCLKVFAOCQCLJM-LIRRHRJNSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-cyclopentanecarbonyl-5-[(2-ethyl-1,3-thiazol-4-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-cyclopentanecarbonyl-5-[(2-ethyl-1,3-thiazol-4-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(cyclopentylcarbonyl)-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: 3.5778012
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0504172
• LogD (pH = 7.4): -1.1692516
• Log P: -1.0515453
• 摩尔折射率: 98.8965 cm^3
• 极化性: 38.60219 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.66
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5