3-[(2S)-2-(morpholine-4-carbonyl)pyrrolidine-1-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase ID: 409523
• Molecular Formular: C18H20N4O4
• Molecular Mass: 356.3758
• Monoisotopic Mass: 356.14845514
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N1[C@H](C(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)c1cnc2n(c1=O)cccc2)N1CCOCC1
• InChI: InChI=1S/C18H20N4O4/c23-16(13-12-19-15-5-1-2-6-22(15)17(13)24)21-7-3-4-14(21)18(25)20-8-10-26-11-9-20/h1-2,5-6,12,14H,3-4,7-11H2/t14-/m0/s1
• InChIKey: OFBZHGQZSMVNEF-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2S)-2-(morpholine-4-carbonyl)pyrrolidine-1-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 3-[(2S)-2-(morpholine-4-carbonyl)pyrrolidine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
• Synonyms: 3-{[(2S)-2-(morpholin-4-ylcarbonyl)pyrrolidin-1-yl]carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.973482
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.71663535
• LogD (pH = 7.4): -0.716635
• Log P: -0.716635
• Molar Refractivity: 94.68 cm^3
• Polarizability: 35.369278 Å^3
• Polar Surface Area: 82.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -1.06
• LOG S: -2.2
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 2