N-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-cyclopropylquinoline-4-carboxamide

• ChemBase ID: 575986
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@@H](NC(=O)c1cc(nc3c1cccc3)C1CC1)C2
• Canonical SMILES: O=C1CNC(=O)[C@H]2N1C[C@@H](C2)NC(=O)c1cc(nc2c1cccc2)C1CC1
• InChI: InChI=1S/C20H20N4O3/c25-18-9-21-20(27)17-7-12(10-24(17)18)22-19(26)14-8-16(11-5-6-11)23-15-4-2-1-3-13(14)15/h1-4,8,11-12,17H,5-7,9-10H2,(H,21,27)(H,22,26)/t12-,17+/m1/s1
• InChIKey: SEBRFKSRSOCYPS-PXAZEXFGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-cyclopropylquinoline-4-carboxamide
• IUPAC Traditional name: N-[(7R,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-2-cyclopropylquinoline-4-carboxamide
• Synonyms: 2-cyclopropyl-N-[(7R,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]quinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.977139
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.11648664
• LogD (pH = 7.4): 0.118003495
• Log P: 0.11812602
• Molar Refractivity: 96.7917 cm^3
• Polarizability: 38.35542 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.44
• LOG S: -3.09
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 3