(3aR,6aR)-2-(2-hydroxyethyl)-5-[(5-phenylthiophen-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 330868
• 分子式: C20H24N2O3S
• 平均质量: 372.48116
• 单一同位素质量: 372.15076364
• SMILES: [C@]12([C@@H](CN(C1)Cc1sc(cc1)c1ccccc1)CN(C2)CCO)C(=O)O
• Canonical SMILES: OCCN1C[C@H]2[C@@](C1)(CN(C2)Cc1ccc(s1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C20H24N2O3S/c23-9-8-21-10-16-11-22(14-20(16,13-21)19(24)25)12-17-6-7-18(26-17)15-4-2-1-3-5-15/h1-7,16,23H,8-14H2,(H,24,25)/t16-,20-/m1/s1
• InChIKey: ZEHMTIBGGZDGDR-OXQOHEQNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1995902
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.887457
• LogD (pH = 7.4): -1.1777339
• Log P: -0.7288008
• 摩尔折射率: 102.3728 cm^3
• 极化性: 41.067932 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.0
• LOG S: -6.55
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6