(3S,4S)-1-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-4-(pyrrolidin-1-yl)pyrrolidin-3-ol

• ChemBase ID: 654062
• Molecular Formular: C19H25N3O2S
• Molecular Mass: 359.4857
• Monoisotopic Mass: 359.16674806
• SMILES: c1(ncc(s1)CN1C[C@@H]([C@H](C1)O)N1CCCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1ncc(s1)CN1C[C@@H]([C@H](C1)O)N1CCCC1
• InChI: InChI=1S/C19H25N3O2S/c1-24-18-7-3-2-6-15(18)19-20-10-14(25-19)11-21-12-16(17(23)13-21)22-8-4-5-9-22/h2-3,6-7,10,16-17,23H,4-5,8-9,11-13H2,1H3/t16-,17-/m0/s1
• InChIKey: QPEKWUZLBQCGMP-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• Synonyms: (3'S*,4'S*)-1'-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-1,3'-bipyrrolidin-4'-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.184928
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8290914
• LogD (pH = 7.4): 0.91061306
• Log P: 2.255323
• Molar Refractivity: 110.3818 cm^3
• Polarizability: 39.688797 Å^3
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.69
• LOG S: -2.26
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 5