1-{2-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one

• ChemBase ID: 554640
• Molecular Formular: C16H25N3O2
• Molecular Mass: 291.3886
• Monoisotopic Mass: 291.19467706
• SMILES: N1(C(=O)Cn2c(=O)cccc2)C[C@H]([C@@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)Cn1ccccc1=O
• InChI: InChI=1S/C16H25N3O2/c1-4-7-13-10-19(11-14(13)17(2)3)16(21)12-18-9-6-5-8-15(18)20/h5-6,8-9,13-14H,4,7,10-12H2,1-3H3/t13-,14-/m1/s1
• InChIKey: LFCHFFBFGRPLMH-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-{2-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-2-oxoethyl}pyridin-2-one
• Synonyms: 1-{2-[(3S*,4R*)-3-(dimethylamino)-4-propyl-1-pyrrolidinyl]-2-oxoethyl}-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.276358
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.5323865
• LogD (pH = 7.4): -0.96446264
• Log P: 0.69423807
• Molar Refractivity: 84.8463 cm^3
• Polarizability: 32.202335 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.69
• LOG S: -1.92
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 5