methyl (1R,3S,3aR,6aS)-3-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-1,5-dimethyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

• ChemBase编号: 537125
• 分子式: C19H19FN4O4
• 平均质量: 386.3769632
• 单一同位素质量: 386.13903333
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)C)c1c(n2nccc2)ccc(c1)F
• Canonical SMILES: COC(=O)[C@]1(C)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1cc(F)ccc1n1cccn1
• InChI: InChI=1S/C19H19FN4O4/c1-19(18(27)28-3)14-13(16(25)23(2)17(14)26)15(22-19)11-9-10(20)5-6-12(11)24-8-4-7-21-24/h4-9,13-15,22H,1-3H3/t13-,14-,15-,19-/m1/s1
• InChIKey: QSLGEIZKZDHUNL-DEXNDLTESA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,3S,3aR,6aS)-3-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-1,5-dimethyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• IUPAC传统名: methyl (1R,3S,3aR,6aS)-3-[5-fluoro-2-(pyrazol-1-yl)phenyl]-1,5-dimethyl-4,6-dioxo-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• 别名: methyl (1R*,3S*,3aR*,6aS*)-3-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-1,5-dimethyl-4,6-dioxooctahydropyrrolo[3,4-c]pyrrole-1-carboxylate

理论计算性质

JChem

• Acid pKa: 14.782493
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.38633344
• LogD (pH = 7.4): 0.8688276
• Log P: 0.8802706
• 摩尔折射率: 96.2205 cm^3
• 极化性: 37.684563 Å^3
• 极化表面积: 93.53 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: 6
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.22
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 4