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

• ChemBase编号: 495222
• 分子式: C17H17FN4O3
• 平均质量: 344.3402832
• 单一同位素质量: 344.12846864
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)Cc1c(n[nH]c1)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)Cc1c[nH]nc1c1cccc(c1)F)C(=O)O
• InChI: InChI=1S/C17H17FN4O3/c18-12-3-1-2-10(4-12)14-11(5-20-21-14)6-22-7-13-15(23)19-8-17(13,9-22)16(24)25/h1-5,13H,6-9H2,(H,19,23)(H,20,21)(H,24,25)/t13-,17+/m0/s1
• InChIKey: ZSBAULKAFPVGKZ-SUMWQHHRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.985146
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.9633951
• LogD (pH = 7.4): -1.9657551
• Log P: -1.9627341
• 摩尔折射率: 87.7148 cm^3
• 极化性: 34.308315 Å^3
• 极化表面积: 98.32 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: 5
• 质子供体: 3
• Log P: 0.2
• LOG S: -3.19
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 4