4-{[4-(3-hydroxyprop-1-yn-1-yl)phenyl]methyl}-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 325352
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: C12(N(CCN(C1)Cc1ccc(C#CCO)cc1)C)CCN(C(=O)CC2)C
• Canonical SMILES: OCC#Cc1ccc(cc1)CN1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C21H29N3O2/c1-22-12-11-21(10-9-20(22)26)17-24(14-13-23(21)2)16-19-7-5-18(6-8-19)4-3-15-25/h5-8,25H,9-17H2,1-2H3
• InChIKey: LCIMJVOPVUNYPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(3-hydroxyprop-1-yn-1-yl)phenyl]methyl}-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 4-{[4-(3-hydroxyprop-1-yn-1-yl)phenyl]methyl}-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 4-[4-(3-hydroxyprop-1-yn-1-yl)benzyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.117994
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.217295
• LogD (pH = 7.4): -0.6192542
• Log P: 0.98429376
• Molar Refractivity: 102.7094 cm^3
• Polarizability: 40.265087 Å^3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.39
• LOG S: -2.98
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 4