3-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidine-1-carbonyl]-6-methyl-1,2-dihydropyridin-2-one

• ChemBase ID: 429526
• Molecular Formular: C16H25N3O2
• Molecular Mass: 291.3886
• Monoisotopic Mass: 291.19467706
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)CCC)N(C)C)c(=O)[nH]c(cc1)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1ccc([nH]c1=O)C
• InChI: InChI=1S/C16H25N3O2/c1-5-6-12-9-19(10-14(12)18(3)4)16(21)13-8-7-11(2)17-15(13)20/h7-8,12,14H,5-6,9-10H2,1-4H3,(H,17,20)/t12-,14-/m1/s1
• InChIKey: AGRSVVXMRDDHEK-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidine-1-carbonyl]-6-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidine-1-carbonyl]-6-methyl-1H-pyridin-2-one
• Synonyms: 3-{[(3S*,4R*)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]carbonyl}-6-methylpyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.76006
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.444328
• LogD (pH = 7.4): -0.8761378
• Log P: 0.6734394
• Molar Refractivity: 85.7584 cm^3
• Polarizability: 32.202335 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.32
• LOG S: -2.91
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4