3-{[3-(aminomethyl)pyrrolidin-1-yl]methyl}-6,8-dimethyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 401846
• Molecular Formular: C17H23N3O
• Molecular Mass: 285.38402
• Monoisotopic Mass: 285.18411237
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2C)C)CN1CC(CC1)CN
• Canonical SMILES: NCC1CCN(C1)Cc1cc2cc(C)cc(c2[nH]c1=O)C
• InChI: InChI=1S/C17H23N3O/c1-11-5-12(2)16-14(6-11)7-15(17(21)19-16)10-20-4-3-13(8-18)9-20/h5-7,13H,3-4,8-10,18H2,1-2H3,(H,19,21)
• InChIKey: JYHAXZXOUUCOIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(aminomethyl)pyrrolidin-1-yl]methyl}-6,8-dimethyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{[3-(aminomethyl)pyrrolidin-1-yl]methyl}-6,8-dimethyl-1H-quinolin-2-one
• Synonyms: 3-{[3-(aminomethyl)pyrrolidin-1-yl]methyl}-6,8-dimethylquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.025918
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.8973806
• LogD (pH = 7.4): -1.7060192
• Log P: 1.7162776
• Molar Refractivity: 88.7202 cm^3
• Polarizability: 33.063583 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.1
• LOG S: -3.08
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 3