3-{[(3R,4S)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl}-8-methyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 866263
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2C)CN1C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)Cc1cc2cccc(c2[nH]c1=O)C
• InChI: InChI=1S/C22H32N4O2/c1-16-4-3-5-17-10-18(22(28)23-21(16)17)11-26-13-19(20(14-26)15-27)12-25-8-6-24(2)7-9-25/h3-5,10,19-20,27H,6-9,11-15H2,1-2H3,(H,23,28)/t19-,20-/m1/s1
• InChIKey: POQYLESNQPIXEN-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.690937
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.945406
• LogD (pH = 7.4): -1.7436569
• Log P: 0.83545506
• Molar Refractivity: 116.0999 cm^3
• Polarizability: 43.75942 Å^3
• Polar Surface Area: 59.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.48
• LOG S: -2.41
• Polar Surface Area: 62.81 Å^2
• Rotatable Bonds: 5