N-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-6-ethyl-2-methylquinoline-4-carboxamide

• ChemBase ID: 682815
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@@H](NC(=O)c1c3c(nc(c1)C)ccc(c3)CC)C2
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N[C@@H]1C[C@@H]2N(C1)C(=O)CNC2=O
• InChI: InChI=1S/C20H22N4O3/c1-3-12-4-5-16-14(7-12)15(6-11(2)22-16)19(26)23-13-8-17-20(27)21-9-18(25)24(17)10-13/h4-7,13,17H,3,8-10H2,1-2H3,(H,21,27)(H,23,26)/t13-,17+/m1/s1
• InChIKey: YIEPTMROMITDQG-DYVFJYSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-6-ethyl-2-methylquinoline-4-carboxamide
• IUPAC Traditional name: N-[(7R,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-6-ethyl-2-methylquinoline-4-carboxamide
• Synonyms: N-[(7R,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-6-ethyl-2-methylquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.991119
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.29092294
• LogD (pH = 7.4): 0.29615283
• Log P: 0.29631984
• Molar Refractivity: 99.0347 cm^3
• Polarizability: 39.002155 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: 2.02
• LOG S: -3.6
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 3