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

• ChemBase ID: 773675
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.057646
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.8025649
• LogD (pH = 7.4): -2.6908414
• Log P: 0.43782893
• Molar Refractivity: 91.2091 cm^3
• Polarizability: 33.288498 Å^3
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.65
• LOG S: -2.03
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 1