(3aR,6aS)-5-[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]-2-methyl-octahydropyrrolo[3,4-c]pyrrole-1,3-dione

• ChemBase编号: 693801
• 分子式: C17H16FN3O3
• 平均质量: 329.3256432
• 单一同位素质量: 329.11756961
• SMILES: N1(C(=O)[C@@H]2[C@H](C1=O)CN(C2)Cc1nc2c(c(c1)O)cccc2F)C
• Canonical SMILES: O=C1N(C)C(=O)[C@@H]2[C@H]1CN(C2)Cc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C17H16FN3O3/c1-20-16(23)11-7-21(8-12(11)17(20)24)6-9-5-14(22)10-3-2-4-13(18)15(10)19-9/h2-5,11-12H,6-8H2,1H3,(H,19,22)/t11-,12+
• InChIKey: VFSDFSKYNWFROW-TXEJJXNPSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-5-[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]-2-methyl-octahydropyrrolo[3,4-c]pyrrole-1,3-dione
• IUPAC传统名: (3aR,6aS)-5-[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]-2-methyl-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
• 别名: (3aR*,6aS*)-5-[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]-2-methyltetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione

理论计算性质

JChem

• Acid pKa: 9.977416
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7269124
• LogD (pH = 7.4): 0.6303165
• Log P: 0.7846946
• 摩尔折射率: 83.551 cm^3
• 极化性: 33.314434 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.79
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 2