3-[5-({7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}methyl)thiophen-3-yl]prop-2-yn-1-ol

• ChemBase ID: 453534
• Molecular Formular: C23H27FN2OS
• Molecular Mass: 398.5366832
• Monoisotopic Mass: 398.18281271
• SMILES: N1(CC2(CN(Cc3ccc(F)cc3)CCC2)CC1)Cc1scc(C#CCO)c1
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCC2(C1)CCCN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H27FN2OS/c24-21-6-4-19(5-7-21)14-25-10-2-8-23(17-25)9-11-26(18-23)15-22-13-20(16-28-22)3-1-12-27/h4-7,13,16,27H,2,8-12,14-15,17-18H2
• InChIKey: JRACYCPBEDKEQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-({7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}methyl)thiophen-3-yl]prop-2-yn-1-ol
• IUPAC Traditional name: 3-[5-({7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}methyl)thiophen-3-yl]prop-2-yn-1-ol
• Synonyms: 3-(5-{[7-(4-fluorobenzyl)-2,7-diazaspiro[4.5]dec-2-yl]methyl}-3-thienyl)-2-propyn-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.091504
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.89275837
• LogD (pH = 7.4): 1.8000662
• Log P: 3.9489756
• Molar Refractivity: 111.549 cm^3
• Polarizability: 43.263752 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.41
• LOG S: -3.83
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 6