7-methoxy-3-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}-1,2-dihydroquinolin-2-one

• ChemBase ID: 491869
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CN1CC2N(CC1)CCC2
• Canonical SMILES: COc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCN2C(C1)CCC2
• InChI: InChI=1S/C18H23N3O2/c1-23-16-5-4-13-9-14(18(22)19-17(13)10-16)11-20-7-8-21-6-2-3-15(21)12-20/h4-5,9-10,15H,2-3,6-8,11-12H2,1H3,(H,19,22)
• InChIKey: DEOIBNPFKFDMEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-3-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-ylmethyl}-7-methoxy-1H-quinolin-2-one
• Synonyms: 3-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-ylmethyl)-7-methoxyquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.197442
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.856402
• LogD (pH = 7.4): -0.7534442
• Log P: 1.5756811
• Molar Refractivity: 92.8623 cm^3
• Polarizability: 34.995056 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.79
• LOG S: -3.01
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 3