(3aR,6aR)-2-acetyl-5-[(5-chloro-2-hydroxyphenyl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 369577
• 分子式: C16H19ClN2O4
• 平均质量: 338.78606
• 单一同位素质量: 338.10333478
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C)CN(C2)Cc1c(ccc(c1)Cl)O)C(=O)O
• Canonical SMILES: Clc1ccc(c(c1)CN1C[C@H]2[C@@](C1)(CN(C2)C(=O)C)C(=O)O)O
• InChI: InChI=1S/C16H19ClN2O4/c1-10(20)19-7-12-6-18(8-16(12,9-19)15(22)23)5-11-4-13(17)2-3-14(11)21/h2-4,12,21H,5-9H2,1H3,(H,22,23)/t12-,16-/m1/s1
• InChIKey: BYCSSLXGNRZOGK-MLGOLLRUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1009834
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.034706
• LogD (pH = 7.4): -2.1888988
• Log P: -2.0361576
• 摩尔折射率: 85.3272 cm^3
• 极化性: 33.085342 Å^3
• 极化表面积: 81.08 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: 5
• 质子供体: 2
• Log P: 0.11
• LOG S: -2.49
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 3