[(2S)-1-{[7-chloro-2-(2-methoxyphenyl)quinolin-3-yl]methyl}pyrrolidin-2-yl]methanol

• ChemBase ID: 584773
• Molecular Formular: C22H23ClN2O2
• Molecular Mass: 382.88322
• Monoisotopic Mass: 382.14480567
• SMILES: c1(nc2c(cc1CN1[C@H](CO)CCC1)ccc(c2)Cl)c1c(OC)cccc1
• Canonical SMILES: OC[C@@H]1CCCN1Cc1cc2ccc(cc2nc1c1ccccc1OC)Cl
• InChI: InChI=1S/C22H23ClN2O2/c1-27-21-7-3-2-6-19(21)22-16(13-25-10-4-5-18(25)14-26)11-15-8-9-17(23)12-20(15)24-22/h2-3,6-9,11-12,18,26H,4-5,10,13-14H2,1H3/t18-/m0/s1
• InChIKey: OJDQQBDFKKHHKF-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S)-1-{[7-chloro-2-(2-methoxyphenyl)quinolin-3-yl]methyl}pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S)-1-{[7-chloro-2-(2-methoxyphenyl)quinolin-3-yl]methyl}pyrrolidin-2-yl]methanol
• Synonyms: ((2S)-1-{[7-chloro-2-(2-methoxyphenyl)-3-quinolinyl]methyl}-2-pyrrolidinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.112022
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0983044
• LogD (pH = 7.4): 2.6638103
• Log P: 4.327209
• Molar Refractivity: 108.0577 cm^3
• Polarizability: 44.787395 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.09
• LOG S: -4.48
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 5