3-methyl-1-(2-oxo-2-{9-oxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}ethyl)-1,2,3,4-tetrahydroquinazolin-2-one

• ChemBase ID: 859460
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: N1(C(=O)N(Cc2c1cccc2)C)CC(=O)N1CC2N(CC1)CCNC2=O
• Canonical SMILES: O=C1NCCN2C1CN(CC2)C(=O)CN1C(=O)N(C)Cc2c1cccc2
• InChI: InChI=1S/C18H23N5O3/c1-20-10-13-4-2-3-5-14(13)23(18(20)26)12-16(24)22-9-8-21-7-6-19-17(25)15(21)11-22/h2-5,15H,6-12H2,1H3,(H,19,25)
• InChIKey: GYRLVCGPWQOARA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(2-oxo-2-{9-oxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}ethyl)-1,2,3,4-tetrahydroquinazolin-2-one
• IUPAC Traditional name: 3-methyl-1-(2-oxo-2-{9-oxo-hexahydro-1H-pyrazino[1,2-a]piperazin-2-yl}ethyl)-4H-quinazolin-2-one
• Synonyms: 8-[(3-methyl-2-oxo-3,4-dihydroquinazolin-1(2H)-yl)acetyl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5999565
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2455341
• LogD (pH = 7.4): -1.1604838
• Log P: -1.1592833
• Molar Refractivity: 95.3917 cm^3
• Polarizability: 36.55832 Å^3
• Polar Surface Area: 76.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.4
• LOG S: -3.0
• Polar Surface Area: 76.2 Å^2
• Rotatable Bonds: 2