(3S,4S)-4-(4-methylpiperazin-1-yl)-1-({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)pyrrolidin-3-ol

• ChemBase ID: 644141
• Molecular Formular: C20H31N3O2
• Molecular Mass: 345.47904
• Monoisotopic Mass: 345.24162725
• SMILES: N1(C[C@H](N2CCN(CC2)C)[C@H](C1)O)Cc1c(OCC(=C)C)cccc1
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)Cc1ccccc1OCC(=C)C
• InChI: InChI=1S/C20H31N3O2/c1-16(2)15-25-20-7-5-4-6-17(20)12-22-13-18(19(24)14-22)23-10-8-21(3)9-11-23/h4-7,18-19,24H,1,8-15H2,2-3H3/t18-,19-/m0/s1
• InChIKey: NCYKBSKLRHCREO-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(4-methylpiperazin-1-yl)-1-({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(4-methylpiperazin-1-yl)-1-({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-4-(4-methylpiperazin-1-yl)-1-{2-[(2-methylprop-2-en-1-yl)oxy]benzyl}pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.18481
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.7165272
• LogD (pH = 7.4): 0.5158973
• Log P: 1.8552537
• Molar Refractivity: 102.2415 cm^3
• Polarizability: 40.295506 Å^3
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.85
• LOG S: -2.29
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 6