N-[(3R,4S)-1-(6-tert-butyl-2-oxo-2,3-dihydropyrimidine-4-carbonyl)-4-propylpyrrolidin-3-yl]acetamide

• ChemBase ID: 702352
• Molecular Formular: C18H28N4O3
• Molecular Mass: 348.43992
• Monoisotopic Mass: 348.21614078
• SMILES: c1(C(=O)N2C[C@@H]([C@H](C2)CCC)NC(=O)C)cc(nc(=O)[nH]1)C(C)(C)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C)C(=O)c1[nH]c(=O)nc(c1)C(C)(C)C
• InChI: InChI=1S/C18H28N4O3/c1-6-7-12-9-22(10-14(12)19-11(2)23)16(24)13-8-15(18(3,4)5)21-17(25)20-13/h8,12,14H,6-7,9-10H2,1-5H3,(H,19,23)(H,20,21,25)/t12-,14-/m0/s1
• InChIKey: VRDLBEIUEGXJMY-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(6-tert-butyl-2-oxo-2,3-dihydropyrimidine-4-carbonyl)-4-propylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3R,4S)-1-(6-tert-butyl-2-oxo-3H-pyrimidine-4-carbonyl)-4-propylpyrrolidin-3-yl]acetamide
• Synonyms: N-{(3R*,4S*)-1-[(6-tert-butyl-2-oxo-2,3-dihydro-4-pyrimidinyl)carbonyl]-4-propyl-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.558455
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0154289
• LogD (pH = 7.4): 0.9900384
• Log P: 1.0157666
• Molar Refractivity: 95.7572 cm^3
• Polarizability: 36.569485 Å^3
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.73
• LOG S: -2.43
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 5