(3aR,6aS)-5-(2-{[(2-fluorophenyl)methyl](methyl)amino}acetyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 749304
• 分子式: C17H20FN3O4
• 平均质量: 349.3568032
• 单一同位素质量: 349.14378436
• SMILES: [C@]12([C@H](C(=O)NC2)CN(C1)C(=O)CN(Cc1c(F)cccc1)C)C(=O)O
• Canonical SMILES: CN(Cc1ccccc1F)CC(=O)N1C[C@@H]2[C@](C1)(CNC2=O)C(=O)O
• InChI: InChI=1S/C17H20FN3O4/c1-20(6-11-4-2-3-5-13(11)18)8-14(22)21-7-12-15(23)19-9-17(12,10-21)16(24)25/h2-5,12H,6-10H2,1H3,(H,19,23)(H,24,25)/t12-,17+/m0/s1
• InChIKey: GKFJKNQYJMGMAG-YVEFUNNKSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-5-(2-{[(2-fluorophenyl)methyl](methyl)amino}acetyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aS)-5-(2-{[(2-fluorophenyl)methyl](methyl)amino}acetyl)-1-oxo-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aS*)-5-[N-(2-fluorobenzyl)-N-methylglycyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.547345
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9544306
• LogD (pH = 7.4): -3.7171926
• Log P: -2.9251266
• 摩尔折射率: 86.9634 cm^3
• 极化性: 33.37862 Å^3
• 极化表面积: 89.95 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: 0.16
• LOG S: -3.19
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 5