1-{2-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-4-methyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 681640
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: n1(c(=O)cc(c2c1cccc2)C)CC(=O)N1C[C@@H](C[C@H]1CO)N(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C(=O)Cn1c(=O)cc(c2c1cccc2)C)N(C)C
• InChI: InChI=1S/C19H25N3O3/c1-13-8-18(24)22(17-7-5-4-6-16(13)17)11-19(25)21-10-14(20(2)3)9-15(21)12-23/h4-8,14-15,23H,9-12H2,1-3H3/t14-,15+/m1/s1
• InChIKey: AQCVOSMCASIWRC-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-4-methyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 1-{2-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-4-methylquinolin-2-one
• Synonyms: 1-{2-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-4-methylquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.841317
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.659594
• LogD (pH = 7.4): -0.90829384
• Log P: 0.21550728
• Molar Refractivity: 96.9255 cm^3
• Polarizability: 37.194134 Å^3
• Polar Surface Area: 64.09 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: 1.72
• LOG S: -3.17
• Polar Surface Area: 65.78 Å^2
• Rotatable Bonds: 4