methyl (2S,4R)-1-methyl-4-[2-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazolin-1-yl)acetamido]pyrrolidine-2-carboxylate

• ChemBase ID: 687019
• Molecular Formular: C18H24N4O4
• Molecular Mass: 360.40756
• Monoisotopic Mass: 360.17975527
• SMILES: N1(C(=O)N(Cc2c1cccc2)C)CC(=O)N[C@@H]1C[C@H](N(C1)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)CN1C(=O)N(C)Cc2c1cccc2
• InChI: InChI=1S/C18H24N4O4/c1-20-10-13(8-15(20)17(24)26-3)19-16(23)11-22-14-7-5-4-6-12(14)9-21(2)18(22)25/h4-7,13,15H,8-11H2,1-3H3,(H,19,23)/t13-,15+/m1/s1
• InChIKey: KLDUEIXJROFXGV-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-1-methyl-4-[2-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazolin-1-yl)acetamido]pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-1-methyl-4-[2-(3-methyl-2-oxo-4H-quinazolin-1-yl)acetamido]pyrrolidine-2-carboxylate
• Synonyms: methyl (2S,4R)-1-methyl-4-{[(3-methyl-2-oxo-3,4-dihydroquinazolin-1(2H)-yl)acetyl]amino}pyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.906778
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9409826
• LogD (pH = 7.4): -0.37754297
• Log P: -0.36254704
• Molar Refractivity: 95.0498 cm^3
• Polarizability: 36.84732 Å^3
• Polar Surface Area: 82.19 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: 1.76
• LOG S: -3.33
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 5