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

• ChemBase ID: 522685
• Molecular Formular: C16H22N4O3
• Molecular Mass: 318.37088
• Monoisotopic Mass: 318.16919058
• SMILES: c1(=O)cc(C(=O)N[C@@H]2[C@@H](C3CC3)CN(C2)CC(=O)N)ccn1C
• Canonical SMILES: NC(=O)CN1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1ccn(c(=O)c1)C
• InChI: InChI=1S/C16H22N4O3/c1-19-5-4-11(6-15(19)22)16(23)18-13-8-20(9-14(17)21)7-12(13)10-2-3-10/h4-6,10,12-13H,2-3,7-9H2,1H3,(H2,17,21)(H,18,23)/t12-,13+/m1/s1
• InChIKey: XHUKRBIBZKEHIL-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(carbamoylmethyl)-4-cyclopropylpyrrolidin-3-yl]-1-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-1-(carbamoylmethyl)-4-cyclopropylpyrrolidin-3-yl]-1-methyl-2-oxopyridine-4-carboxamide
• Synonyms: N-[(3R*,4S*)-1-(2-amino-2-oxoethyl)-4-cyclopropyl-3-pyrrolidinyl]-1-methyl-2-oxo-1,2-dihydro-4-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.258641
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.2531633
• LogD (pH = 7.4): -1.746738
• Log P: -1.5226022
• Molar Refractivity: 85.9164 cm^3
• Polarizability: 32.72395 Å^3
• Polar Surface Area: 95.74 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: -1.49
• LOG S: -1.56
• Polar Surface Area: 97.43 Å^2
• Rotatable Bonds: 5