[(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-{[2-(methylsulfanyl)phenyl]methyl}pyrrolidin-3-yl]methanol

• ChemBase ID: 361003
• Molecular Formular: C19H31N3OS
• Molecular Mass: 349.53394
• Monoisotopic Mass: 349.21878363
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CC1)C)Cc1c(SC)cccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)Cc1ccccc1SC
• InChI: InChI=1S/C19H31N3OS/c1-20-7-9-21(10-8-20)12-17-13-22(14-18(17)15-23)11-16-5-3-4-6-19(16)24-2/h3-6,17-18,23H,7-15H2,1-2H3/t17-,18-/m1/s1
• InChIKey: LLQUFFGPVGFMKF-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-{[2-(methylsulfanyl)phenyl]methyl}pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-{[2-(methylsulfanyl)phenyl]methyl}pyrrolidin-3-yl]methanol
• Synonyms: {(3R*,4S*)-4-[(4-methylpiperazin-1-yl)methyl]-1-[2-(methylthio)benzyl]pyrrolidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.41818
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.3972845
• LogD (pH = 7.4): -1.2675815
• Log P: 1.4442252
• Molar Refractivity: 105.2805 cm^3
• Polarizability: 41.06989 Å^3
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.53
• LOG S: -1.19
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 6