N-[(3R,4S)-1-(carbamoylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 633903
• Molecular Formular: C16H24N4O3
• Molecular Mass: 320.38676
• Monoisotopic Mass: 320.18484065
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(C2)CC(=O)N)C(C)C)c(=O)cc([nH]c1)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)c1c[nH]c(cc1=O)C)CC(=O)N)C
• InChI: InChI=1S/C16H24N4O3/c1-9(2)12-6-20(8-15(17)22)7-13(12)19-16(23)11-5-18-10(3)4-14(11)21/h4-5,9,12-13H,6-8H2,1-3H3,(H2,17,22)(H,18,21)(H,19,23)/t12-,13+/m1/s1
• InChIKey: ZURAVDDOTCGCNI-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(carbamoylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-1-(carbamoylmethyl)-4-isopropylpyrrolidin-3-yl]-6-methyl-4-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-[(3R*,4S*)-1-(2-amino-2-oxoethyl)-4-isopropyl-3-pyrrolidinyl]-6-methyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.131075
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.8032979
• LogD (pH = 7.4): -0.7353415
• Log P: -0.67140067
• Molar Refractivity: 88.2872 cm^3
• Polarizability: 33.441914 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.15
• LOG S: -1.86
• Polar Surface Area: 108.29 Å^2
• Rotatable Bonds: 5