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

• ChemBase编号: 523979
• 分子式: C18H17N3O4
• 平均质量: 339.34528
• 单一同位素质量: 339.12190604
• SMILES: [C@H]12[C@H](C(=O)N(C1=O)C)CN(C2)C(=O)Cn1c(=O)c2c(cc1)cccc2
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)C(=O)N(C2=O)C)Cn1ccc2c(c1=O)cccc2
• InChI: InChI=1S/C18H17N3O4/c1-19-16(23)13-8-21(9-14(13)17(19)24)15(22)10-20-7-6-11-4-2-3-5-12(11)18(20)25/h2-7,13-14H,8-10H2,1H3/t13-,14+
• InChIKey: DYTHVGRUMXVUBY-OKILXGFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.270477
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5419125
• LogD (pH = 7.4): -0.5419125
• Log P: -0.5419125
• 摩尔折射率: 89.3866 cm^3
• 极化性: 33.6209 Å^3
• 极化表面积: 78.0 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: 0.45
• LOG S: -2.06
• 极化表面积: 79.69 Å^2
• 可自由旋转的化学键: 2