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

• ChemBase编号: 515851
• 分子式: C16H20Cl2N2O3
• 平均质量: 359.2476
• 单一同位素质量: 358.08509787
• SMILES: [C@]12([C@@H](CN(C1)Cc1c(cc(cc1)Cl)Cl)CN(C2)CCO)C(=O)O
• Canonical SMILES: OCCN1C[C@H]2[C@@](C1)(CN(C2)Cc1ccc(cc1Cl)Cl)C(=O)O
• InChI: InChI=1S/C16H20Cl2N2O3/c17-13-2-1-11(14(18)5-13)6-20-8-12-7-19(3-4-21)9-16(12,10-20)15(22)23/h1-2,5,12,21H,3-4,6-10H2,(H,22,23)/t12-,16-/m1/s1
• InChIKey: HHSKNJMMSCPSLB-MLGOLLRUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.4745452
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0000796
• LogD (pH = 7.4): -1.0846089
• Log P: -1.0572802
• 摩尔折射率: 90.1722 cm^3
• 极化性: 35.283005 Å^3
• 极化表面积: 64.01 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: 2
• Log P: 2.62
• LOG S: -6.13
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5