(3aR,6aR)-N-[(8-methoxyquinolin-5-yl)methyl]-N,2-dimethyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 649306
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: [C@@]12(C(=O)N(Cc3c4c(nccc4)c(cc3)OC)C)[C@@H](CN(C1)C)CNC2
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)[C@]12CNC[C@@H]2CN(C1)C)C
• InChI: InChI=1S/C20H26N4O2/c1-23-11-15-9-21-12-20(15,13-23)19(25)24(2)10-14-6-7-17(26-3)18-16(14)5-4-8-22-18/h4-8,15,21H,9-13H2,1-3H3/t15-,20-/m1/s1
• InChIKey: KHCYBEQQURZFMH-FOIQADDNSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-N-[(8-methoxyquinolin-5-yl)methyl]-N,2-dimethyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3aR,6aR)-N-[(8-methoxyquinolin-5-yl)methyl]-N,2-dimethyl-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: (3aR*,6aR*)-N-[(8-methoxyquinolin-5-yl)methyl]-N,2-dimethylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.2085686
• LogD (pH = 7.4): -3.1770413
• Log P: 0.42885467
• 摩尔折射率: 100.9757 cm^3
• 极化性: 40.691162 Å^3
• 极化表面积: 57.7 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: 1
• Log P: 2.58
• LOG S: -3.99
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4