N-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 498074
• Molecular Formular: C16H25N3O3
• Molecular Mass: 307.388
• Monoisotopic Mass: 307.18959168
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N[C@H]1CN(C[C@@H]1OC)C(C)C
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)c1cc(C)c([nH]c1=O)C)C(C)C
• InChI: InChI=1S/C16H25N3O3/c1-9(2)19-7-13(14(8-19)22-5)18-16(21)12-6-10(3)11(4)17-15(12)20/h6,9,13-14H,7-8H2,1-5H3,(H,17,20)(H,18,21)/t13-,14-/m0/s1
• InChIKey: QCLYDPOIMJAPQQ-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[(3S,4S)-1-isopropyl-4-methoxypyrrolidin-3-yl]-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-[(3S*,4S*)-1-isopropyl-4-methoxy-3-pyrrolidinyl]-5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.0029955
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.533022
• LogD (pH = 7.4): -0.76007694
• Log P: 0.15933362
• Molar Refractivity: 86.541 cm^3
• Polarizability: 32.90776 Å^3
• Polar Surface Area: 70.67 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: 0.04
• LOG S: -2.79
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 4