N-[(3S,4R)-1-({9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 508243
• Molecular Formular: C18H26N4O3S
• Molecular Mass: 378.48904
• Monoisotopic Mass: 378.17256171
• SMILES: n12c(nc(cc1=O)CN1C[C@@H](NS(=O)(=O)C)[C@@H](C1)CCC)c(ccc2)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)Cc1cc(=O)n2c(n1)c(C)ccc2
• InChI: InChI=1S/C18H26N4O3S/c1-4-6-14-10-21(12-16(14)20-26(3,24)25)11-15-9-17(23)22-8-5-7-13(2)18(22)19-15/h5,7-9,14,16,20H,4,6,10-12H2,1-3H3/t14-,16-/m1/s1
• InChIKey: GWPFYZYQWLKQJE-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-({9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-1-({9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl}methyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-{(3S*,4R*)-1-[(9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]-4-propyl-3-pyrrolidinyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.58429
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.90613234
• LogD (pH = 7.4): 0.47623336
• Log P: 0.6310904
• Molar Refractivity: 103.5554 cm^3
• Polarizability: 39.766434 Å^3
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.99
• LOG S: -3.66
• Polar Surface Area: 83.78 Å^2
• Rotatable Bonds: 5