(3aR,6aS)-5-[(6-ethoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-1,3-dione

• ChemBase编号: 389755
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: [C@H]12[C@H](C(=O)NC1=O)CN(Cc1c(=O)[nH]c3c(c1)cc(cc3)OCC)C2
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)CN1C[C@@H]2[C@H](C1)C(=O)NC2=O
• InChI: InChI=1S/C18H19N3O4/c1-2-25-12-3-4-15-10(6-12)5-11(16(22)19-15)7-21-8-13-14(9-21)18(24)20-17(13)23/h3-6,13-14H,2,7-9H2,1H3,(H,19,22)(H,20,23,24)/t13-,14+
• InChIKey: LIZPPSITBJNSKW-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-5-[(6-ethoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-1,3-dione
• IUPAC传统名: (3aR,6aS)-5-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-1,3-dione
• 别名: (3aR*,6aS*)-5-[(6-ethoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]tetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione

理论计算性质

JChem

• Acid pKa: 9.8283825
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.734149
• LogD (pH = 7.4): -0.9960122
• Log P: -0.012727741
• 摩尔折射率: 92.8068 cm^3
• 极化性: 34.789627 Å^3
• 极化表面积: 87.74 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: 2
• Log P: 1.31
• LOG S: -2.81
• 极化表面积: 91.5 Å^2
• 可自由旋转的化学键: 4