(3aR,6aS)-5-{[2-(3-methylphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-1,3-dione

• ChemBase编号: 681577
• 分子式: C26H25N3O2
• 平均质量: 411.4956
• 单一同位素质量: 411.19467706
• SMILES: [C@H]12[C@H](C(=O)NC1=O)CN(C2)Cc1c(nc2c(c1)cc1c(c2)CCC1)c1cc(ccc1)C
• Canonical SMILES: O=C1NC(=O)[C@@H]2[C@H]1CN(C2)Cc1cc2cc3CCCc3cc2nc1c1cccc(c1)C
• InChI: InChI=1S/C26H25N3O2/c1-15-4-2-7-18(8-15)24-20(12-29-13-21-22(14-29)26(31)28-25(21)30)10-19-9-16-5-3-6-17(16)11-23(19)27-24/h2,4,7-11,21-22H,3,5-6,12-14H2,1H3,(H,28,30,31)/t21-,22+
• InChIKey: DZAQWJKPRBEXFU-SZPZYZBQSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-5-{[2-(3-methylphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-1,3-dione
• IUPAC传统名: (3aR,6aS)-5-{[2-(3-methylphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-1,3-dione
• 别名: (3aR*,6aS*)-5-{[2-(3-methylphenyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}tetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione

理论计算性质

JChem

• Acid pKa: 9.996655
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.82403874
• LogD (pH = 7.4): 2.1501513
• Log P: 3.6646514
• 摩尔折射率: 119.6658 cm^3
• 极化性: 48.58991 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.08
• LOG S: -5.68
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3