(3aS,6aS)-2-ethyl-1-oxo-5-[3-(thiophen-3-yl)propanoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 606419
• 分子式: C16H20N2O4S
• 平均质量: 336.406
• 单一同位素质量: 336.11437813
• SMILES: [C@]12([C@H](C(=O)N(C2)CC)CN(C1)C(=O)CCc1cscc1)C(=O)O
• Canonical SMILES: CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)CCc1cscc1)C(=O)O
• InChI: InChI=1S/C16H20N2O4S/c1-2-17-9-16(15(21)22)10-18(7-12(16)14(17)20)13(19)4-3-11-5-6-23-8-11/h5-6,8,12H,2-4,7,9-10H2,1H3,(H,21,22)/t12-,16+/m0/s1
• InChIKey: ZCXOHWOLDVEOOR-BLLLJJGKSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-ethyl-1-oxo-5-[3-(thiophen-3-yl)propanoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-ethyl-1-oxo-5-[3-(thiophen-3-yl)propanoyl]-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-ethyl-1-oxo-5-[3-(3-thienyl)propanoyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.6063604
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.51429677
• LogD (pH = 7.4): -2.2905338
• Log P: 0.43055335
• 摩尔折射率: 84.7794 cm^3
• 极化性: 32.66536 Å^3
• 极化表面积: 77.92 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: 4
• 质子供体: 1
• Log P: 1.53
• LOG S: -2.96
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5