(3aR,6aS)-5-[5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-2-methyl-octahydropyrrolo[3,4-c]pyrrole-1,3-dione

• ChemBase编号: 397329
• 分子式: C18H17FN4O4
• 平均质量: 372.3503832
• 单一同位素质量: 372.12338326
• SMILES: [C@H]12[C@H](C(=O)N(C1=O)C)CN(C(=O)c1n[nH]c(c1)COc1cc(F)ccc1)C2
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)N1C[C@@H]2[C@H](C1)C(=O)N(C2=O)C
• InChI: InChI=1S/C18H17FN4O4/c1-22-16(24)13-7-23(8-14(13)17(22)25)18(26)15-6-11(20-21-15)9-27-12-4-2-3-10(19)5-12/h2-6,13-14H,7-9H2,1H3,(H,20,21)/t13-,14+
• InChIKey: SXELVFCMBADEPM-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-5-[5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-2-methyl-octahydropyrrolo[3,4-c]pyrrole-1,3-dione
• IUPAC传统名: (3aR,6aS)-5-[5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-2-methyl-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
• 别名: (3aR*,6aS*)-5-({5-[(3-fluorophenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)-2-methyltetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione

理论计算性质

JChem

• Acid pKa: 10.082507
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.38255405
• LogD (pH = 7.4): 0.3816872
• Log P: 0.38256636
• 摩尔折射率: 92.7688 cm^3
• 极化性: 34.64893 Å^3
• 极化表面积: 95.6 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: 1
• Log P: -0.8
• LOG S: -2.54
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 4