2-(9-{[4-(3-hydroxyprop-1-yn-1-yl)phenyl]methyl}-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl)acetamide

• ChemBase ID: 486480
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1ccc(C#CCO)cc1)CC2)CC(=O)N
• Canonical SMILES: OCC#Cc1ccc(cc1)CN1CCC2(CC1)CCC(=O)N(C2)CC(=O)N
• InChI: InChI=1S/C21H27N3O3/c22-19(26)15-24-16-21(8-7-20(24)27)9-11-23(12-10-21)14-18-5-3-17(4-6-18)2-1-13-25/h3-6,25H,7-16H2,(H2,22,26)
• InChIKey: MSEWIBVRLIJNBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(9-{[4-(3-hydroxyprop-1-yn-1-yl)phenyl]methyl}-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl)acetamide
• IUPAC Traditional name: 2-(9-{[4-(3-hydroxyprop-1-yn-1-yl)phenyl]methyl}-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl)acetamide
• Synonyms: 2-{9-[4-(3-hydroxyprop-1-yn-1-yl)benzyl]-3-oxo-2,9-diazaspiro[5.5]undec-2-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.113798
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9596877
• LogD (pH = 7.4): -1.3146416
• Log P: 0.17672084
• Molar Refractivity: 102.1174 cm^3
• Polarizability: 39.950695 Å^3
• Polar Surface Area: 86.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.91
• LOG S: -2.67
• Polar Surface Area: 86.87 Å^2
• Rotatable Bonds: 6