7,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)-4-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}quinoline

• ChemBase ID: 676902
• Molecular Formular: C23H27N5O
• Molecular Mass: 389.49338
• Monoisotopic Mass: 389.22156051
• SMILES: c1(C(=O)N2CC3N(CC2)CCC3)c2c(nc(c3cn(nc3)C)c1)c(c(cc2)C)C
• Canonical SMILES: Cn1ncc(c1)c1cc(C(=O)N2CCN3C(C2)CCC3)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C23H27N5O/c1-15-6-7-19-20(23(29)28-10-9-27-8-4-5-18(27)14-28)11-21(25-22(19)16(15)2)17-12-24-26(3)13-17/h6-7,11-13,18H,4-5,8-10,14H2,1-3H3
• InChIKey: PVBAWSFRLZKDEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)-4-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}quinoline
• IUPAC Traditional name: 4-{hexahydro-1H-pyrrolo[1,2-a]piperazine-2-carbonyl}-7,8-dimethyl-2-(1-methylpyrazol-4-yl)quinoline
• Synonyms: 4-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-ylcarbonyl)-7,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.19926825
• LogD (pH = 7.4): 1.9027394
• Log P: 3.2293556
• Molar Refractivity: 125.8624 cm^3
• Polarizability: 45.833733 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.19
• LOG S: -4.77
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 2