3-(4-{2,8-diazaspiro[4.5]decan-2-ylmethyl}phenyl)prop-2-yn-1-ol

• ChemBase ID: 587436
• Molecular Formular: C18H24N2O
• Molecular Mass: 284.39596
• Monoisotopic Mass: 284.1888634
• SMILES: N1(CC2(CC1)CCNCC2)Cc1ccc(C#CCO)cc1
• Canonical SMILES: OCC#Cc1ccc(cc1)CN1CCC2(C1)CCNCC2
• InChI: InChI=1S/C18H24N2O/c21-13-1-2-16-3-5-17(6-4-16)14-20-12-9-18(15-20)7-10-19-11-8-18/h3-6,19,21H,7-15H2
• InChIKey: IINIOXPCTAIXGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{2,8-diazaspiro[4.5]decan-2-ylmethyl}phenyl)prop-2-yn-1-ol
• IUPAC Traditional name: 3-(4-{2,8-diazaspiro[4.5]decan-2-ylmethyl}phenyl)prop-2-yn-1-ol
• Synonyms: 3-[4-(2,8-diazaspiro[4.5]dec-2-ylmethyl)phenyl]prop-2-yn-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.118073
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.9923596
• LogD (pH = 7.4): -3.2526016
• Log P: 1.6299638
• Molar Refractivity: 84.6894 cm^3
• Polarizability: 33.55164 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.26
• LOG S: -2.2
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 4