(3aS,6aS)-2-acetyl-5-[(2,4-dichlorophenyl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 458333
• 分子式: C16H18Cl2N2O3
• 平均质量: 357.23172
• 单一同位素质量: 356.06944781
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C)CN(C2)Cc1c(cc(cc1)Cl)Cl)C(=O)O
• Canonical SMILES: Clc1ccc(c(c1)Cl)CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C16H18Cl2N2O3/c1-10(21)20-7-12-6-19(8-16(12,9-20)15(22)23)5-11-2-3-13(17)4-14(11)18/h2-4,12H,5-9H2,1H3,(H,22,23)/t12-,16-/m0/s1
• InChIKey: QYSGBZWJXJOXRU-LRDDRELGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1386294
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1104425
• LogD (pH = 7.4): -1.213145
• Log P: -1.112763
• 摩尔折射率: 88.1511 cm^3
• 极化性: 34.372906 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.76
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3