2-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-1,4-dihydroquinolin-4-one

• ChemBase ID: 826208
• Molecular Formular: C16H17N3O2
• Molecular Mass: 283.32508
• Monoisotopic Mass: 283.1320768
• SMILES: c1(C(=O)N2[C@H]3[C@@H](CC2)CNC3)[nH]c2c(c(=O)c1)cccc2
• Canonical SMILES: O=C(N1CC[C@@H]2[C@H]1CNC2)c1cc(=O)c2c([nH]1)cccc2
• InChI: InChI=1S/C16H17N3O2/c20-15-7-13(18-12-4-2-1-3-11(12)15)16(21)19-6-5-10-8-17-9-14(10)19/h1-4,7,10,14,17H,5-6,8-9H2,(H,18,20)/t10-,14+/m0/s1
• InChIKey: KZCQWHFIYJPKLB-IINYFYTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 2-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl]-1H-quinolin-4-one
• Synonyms: 2-[(3aS,6aS)-hexahydropyrrolo[3,4-b]pyrrol-1(2H)-ylcarbonyl]quinolin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.240901
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3796935
• LogD (pH = 7.4): -1.4191743
• Log P: -0.6222077
• Molar Refractivity: 81.9154 cm^3
• Polarizability: 30.241343 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.21
• LOG S: -2.3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 1