(2S,4S)-4-amino-N-ethyl-1-[2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetyl]pyrrolidine-2-carboxamide

• ChemBase ID: 330305
• Molecular Formular: C17H21N5O3
• Molecular Mass: 343.38034
• Monoisotopic Mass: 343.16443956
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N1[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)Cn1cnc2c(c1=O)cccc2)N
• InChI: InChI=1S/C17H21N5O3/c1-2-19-16(24)14-7-11(18)8-22(14)15(23)9-21-10-20-13-6-4-3-5-12(13)17(21)25/h3-6,10-11,14H,2,7-9,18H2,1H3,(H,19,24)/t11-,14-/m0/s1
• InChIKey: HRPSUEOPWNMGBY-FZMZJTMJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N-ethyl-1-[2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-ethyl-1-[2-(4-oxoquinazolin-3-yl)acetyl]pyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-N-ethyl-1-[(4-oxoquinazolin-3(4H)-yl)acetyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.858614
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.259337
• LogD (pH = 7.4): -3.0564036
• Log P: -1.3184903
• Molar Refractivity: 93.3101 cm^3
• Polarizability: 34.82154 Å^3
• Polar Surface Area: 108.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.78
• LOG S: -2.35
• Polar Surface Area: 110.32 Å^2
• Rotatable Bonds: 4