[(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]methanol

• ChemBase ID: 463307
• Molecular Formular: C15H26N4OS
• Molecular Mass: 310.45814
• Monoisotopic Mass: 310.18273247
• SMILES: N1(c2nccs2)C[C@H]([C@H](C1)CO)CN1CCN(CC1)CC
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)CC)c1nccs1
• InChI: InChI=1S/C15H26N4OS/c1-2-17-4-6-18(7-5-17)9-13-10-19(11-14(13)12-20)15-16-3-8-21-15/h3,8,13-14,20H,2,4-7,9-12H2,1H3/t13-,14-/m1/s1
• InChIKey: ZFBIUSDVPPEXRB-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417364
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2244592
• LogD (pH = 7.4): -0.47691366
• Log P: 0.68250585
• Molar Refractivity: 87.8378 cm^3
• Polarizability: 33.555584 Å^3
• Polar Surface Area: 42.84 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: -0.88
• LOG S: 0.29
• Polar Surface Area: 42.84 Å^2
• Rotatable Bonds: 5