N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]-1,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 456594
• Molecular Formular: C16H25N3O4S
• Molecular Mass: 355.4524
• Monoisotopic Mass: 355.1565773
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)N[C@H]1CN(S(=O)(=O)C)C[C@@H]1CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1ccc(n(c1=O)C)C)S(=O)(=O)C
• InChI: InChI=1S/C16H25N3O4S/c1-5-6-12-9-19(24(4,22)23)10-14(12)17-15(20)13-8-7-11(2)18(3)16(13)21/h7-8,12,14H,5-6,9-10H2,1-4H3,(H,17,20)/t12-,14-/m0/s1
• InChIKey: RQHZDJHDBUDYKO-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]-1,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]-1,6-dimethyl-2-oxopyridine-3-carboxamide
• Synonyms: 1,6-dimethyl-N-[(3R*,4S*)-1-(methylsulfonyl)-4-propyl-3-pyrrolidinyl]-2-oxo-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.899127
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.49617276
• LogD (pH = 7.4): -0.49617237
• Log P: -0.49617237
• Molar Refractivity: 93.6306 cm^3
• Polarizability: 36.052 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.45
• LOG S: -2.18
• Polar Surface Area: 88.48 Å^2
• Rotatable Bonds: 4