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

• ChemBase编号: 705194
• 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)N(C2)CC)CN(C1)C(=O)NCc1ccc(F)cc1)C(=O)O
• Canonical SMILES: CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)NCc1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C17H20FN3O4/c1-2-20-9-17(15(23)24)10-21(8-13(17)14(20)22)16(25)19-7-11-3-5-12(18)6-4-11/h3-6,13H,2,7-10H2,1H3,(H,19,25)(H,23,24)/t13-,17+/m0/s1
• InChIKey: JEUQJKPWMUHHSE-SUMWQHHRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9609733
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.418479
• LogD (pH = 7.4): -3.0525181
• Log P: 0.1285085
• 摩尔折射率: 86.7531 cm^3
• 极化性: 33.01344 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.77
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 4