[(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[4-methyl-6-(methylsulfanyl)quinolin-2-yl]pyrrolidin-3-yl]methanol

• ChemBase ID: 759437
• Molecular Formular: C21H31N3O2S
• Molecular Mass: 389.55474
• Monoisotopic Mass: 389.21369825
• SMILES: N1(c2nc3c(c(c2)C)cc(SC)cc3)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)c1cc(C)c2c(n1)ccc(c2)SC)C
• InChI: InChI=1S/C21H31N3O2S/c1-15-9-21(22-20-6-5-18(27-4)10-19(15)20)24-12-16(17(13-24)14-25)11-23(2)7-8-26-3/h5-6,9-10,16-17,25H,7-8,11-14H2,1-4H3/t16-,17-/m1/s1
• InChIKey: DRRVSFAKDATOTC-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[4-methyl-6-(methylsulfanyl)quinolin-2-yl]pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[4-methyl-6-(methylsulfanyl)quinolin-2-yl]pyrrolidin-3-yl]methanol
• Synonyms: {(3R*,4R*)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[4-methyl-6-(methylthio)quinolin-2-yl]pyrrolidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417404
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2611191
• LogD (pH = 7.4): 1.2825134
• Log P: 2.9823108
• Molar Refractivity: 115.4358 cm^3
• Polarizability: 45.26378 Å^3
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.13
• LOG S: -1.14
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 8