7-fluoro-3-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-1-[2-(phenylsulfanyl)ethyl]-1,2-dihydroquinolin-2-one

• ChemBase ID: 469427
• Molecular Formular: C23H25FN2O2S
• Molecular Mass: 412.5202032
• Monoisotopic Mass: 412.16207727
• SMILES: c1(c(=O)n(c2c(c1)ccc(c2)F)CCSc1ccccc1)CN1[C@H](CO)CCC1
• Canonical SMILES: OC[C@@H]1CCCN1Cc1cc2ccc(cc2n(c1=O)CCSc1ccccc1)F
• InChI: InChI=1S/C23H25FN2O2S/c24-19-9-8-17-13-18(15-25-10-4-5-20(25)16-27)23(28)26(22(17)14-19)11-12-29-21-6-2-1-3-7-21/h1-3,6-9,13-14,20,27H,4-5,10-12,15-16H2/t20-/m0/s1
• InChIKey: BMNPTUQROQOBNP-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-3-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-1-[2-(phenylsulfanyl)ethyl]-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 7-fluoro-3-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-1-[2-(phenylsulfanyl)ethyl]quinolin-2-one
• Synonyms: 7-fluoro-3-{[(2S)-2-(hydroxymethyl)-1-pyrrolidinyl]methyl}-1-[2-(phenylthio)ethyl]-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.112012
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.46537006
• LogD (pH = 7.4): 2.2092683
• Log P: 3.3731513
• Molar Refractivity: 117.0247 cm^3
• Polarizability: 44.587963 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 45.47 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 1
• Log P: 3.9
• LOG S: -4.17