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

• ChemBase编号: 758363
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: N1(C(=O)[C@@H]2[C@H](C1=O)CN(C2)Cc1c2c(nccc2)ccc1C)C
• Canonical SMILES: O=C1N(C)C(=O)[C@@H]2[C@H]1CN(C2)Cc1c(C)ccc2c1cccn2
• InChI: InChI=1S/C18H19N3O2/c1-11-5-6-16-12(4-3-7-19-16)13(11)8-21-9-14-15(10-21)18(23)20(2)17(14)22/h3-7,14-15H,8-10H2,1-2H3/t14-,15+
• InChIKey: ZLMNXOBVBAWXCE-GASCZTMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.257544
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0247457
• LogD (pH = 7.4): -0.7902046
• Log P: 1.3775076
• 摩尔折射率: 86.9171 cm^3
• 极化性: 34.787334 Å^3
• 极化表面积: 53.51 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: 4
• 质子供体: 0
• Log P: 1.38
• LOG S: -2.63
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2