N-[(3S,4R)-4-(4-methylphenyl)-1-(6-oxo-1,6-dihydropyrimidine-5-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide

• ChemBase ID: 532241
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: N1(C(=O)c2c(=O)[nH]cnc2)C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C
• Canonical SMILES: O=C(C1CC1)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)c1cnc[nH]c1=O
• InChI: InChI=1S/C20H22N4O3/c1-12-2-4-13(5-3-12)16-9-24(10-17(16)23-18(25)14-6-7-14)20(27)15-8-21-11-22-19(15)26/h2-5,8,11,14,16-17H,6-7,9-10H2,1H3,(H,23,25)(H,21,22,26)/t16-,17+/m0/s1
• InChIKey: VFWFXVQYIVOQLN-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-(4-methylphenyl)-1-(6-oxo-1,6-dihydropyrimidine-5-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• IUPAC Traditional name: N-[(3S,4R)-4-(4-methylphenyl)-1-(4-oxo-3H-pyrimidine-5-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• Synonyms: N-{(3S*,4R*)-4-(4-methylphenyl)-1-[(6-oxo-1,6-dihydro-5-pyrimidinyl)carbonyl]-3-pyrrolidinyl}cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.153475
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.54619014
• LogD (pH = 7.4): 0.5395579
• Log P: 0.5462797
• Molar Refractivity: 99.4611 cm^3
• Polarizability: 37.984497 Å^3
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.37
• LOG S: -2.87
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 4