(3aR,6aS)-N-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)-octahydropyrrolo[3,4-c]pyrrole-2-carboxamide

• ChemBase编号: 773675
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: N1(C(=O)Nc2cc3[nH]c(=O)cc(c3cc2)C)C[C@@H]2[C@H](C1)CNC2
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)CNC2)Nc1ccc2c(c1)[nH]c(=O)cc2C
• InChI: InChI=1S/C17H20N4O2/c1-10-4-16(22)20-15-5-13(2-3-14(10)15)19-17(23)21-8-11-6-18-7-12(11)9-21/h2-5,11-12,18H,6-9H2,1H3,(H,19,23)(H,20,22)/t11-,12+
• InChIKey: YGOVROXPDYLVNJ-TXEJJXNPSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-N-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)-octahydropyrrolo[3,4-c]pyrrole-2-carboxamide
• IUPAC传统名: (3aR,6aS)-N-(4-methyl-2-oxo-1H-quinolin-7-yl)-hexahydro-1H-pyrrolo[3,4-c]pyrrole-2-carboxamide
• 别名: (3aR*,6aS*)-N-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.057646
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.8025649
• LogD (pH = 7.4): -2.6908414
• Log P: 0.43782893
• 摩尔折射率: 91.2091 cm^3
• 极化性: 33.288498 Å^3
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.65
• LOG S: -2.03
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 1