8-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-methyl-1,4-dihydroquinolin-4-one

• ChemBase ID: 863169
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: c12c(C(=O)N3C[C@H](CC3)N(C)C)cccc1c(=O)cc([nH]2)C
• Canonical SMILES: CN([C@H]1CCN(C1)C(=O)c1cccc2c1[nH]c(C)cc2=O)C
• InChI: InChI=1S/C17H21N3O2/c1-11-9-15(21)13-5-4-6-14(16(13)18-11)17(22)20-8-7-12(10-20)19(2)3/h4-6,9,12H,7-8,10H2,1-3H3,(H,18,21)/t12-/m0/s1
• InChIKey: VFADRZCDUZGDSR-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-methyl-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 8-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-methyl-1H-quinolin-4-one
• Synonyms: 8-{[(3S)-3-(dimethylamino)pyrrolidin-1-yl]carbonyl}-2-methylquinolin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.710604
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1443322
• LogD (pH = 7.4): 0.6275468
• Log P: 1.4168415
• Molar Refractivity: 90.2953 cm^3
• Polarizability: 32.590958 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.35
• LOG S: -3.39
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2