methyl (2S,4S)-1-methyl-4-[3-(4-oxo-3,4-dihydroquinazolin-3-yl)propanamido]pyrrolidine-2-carboxylate

• ChemBase ID: 764701
• Molecular Formular: C18H22N4O4
• Molecular Mass: 358.39168
• Monoisotopic Mass: 358.1641052
• SMILES: c1(=O)n(cnc2c1cccc2)CCC(=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)CCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C18H22N4O4/c1-21-10-12(9-15(21)18(25)26-2)20-16(23)7-8-22-11-19-14-6-4-3-5-13(14)17(22)24/h3-6,11-12,15H,7-10H2,1-2H3,(H,20,23)/t12-,15-/m0/s1
• InChIKey: ZVJSDVASWSHELP-WFASDCNBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-1-methyl-4-[3-(4-oxo-3,4-dihydroquinazolin-3-yl)propanamido]pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S)-1-methyl-4-[3-(4-oxoquinazolin-3-yl)propanamido]pyrrolidine-2-carboxylate
• Synonyms: methyl (2S,4S)-1-methyl-4-{[3-(4-oxoquinazolin-3(4H)-yl)propanoyl]amino}pyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.071933
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7216988
• LogD (pH = 7.4): -0.13332102
• Log P: -0.11717261
• Molar Refractivity: 96.4837 cm^3
• Polarizability: 36.227005 Å^3
• Polar Surface Area: 91.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.5
• LOG S: -2.24
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 6