8-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 402006
• Molecular Formular: C29H36N4O3
• Molecular Mass: 488.62114
• Monoisotopic Mass: 488.27874103
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(C#CC(O)(C)C)cc1)CC(C)C)Cc1ncccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)C#CC(O)(C)C)Cc1ccccn1)C
• InChI: InChI=1S/C29H36N4O3/c1-22(2)19-33-27(35)32(21-25-7-5-6-16-30-25)26(34)29(33)14-17-31(18-15-29)20-24-10-8-23(9-11-24)12-13-28(3,4)36/h5-11,16,22,36H,14-15,17-21H2,1-4H3
• InChIKey: BHZSZIVXKCDXRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-[4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzyl]-1-isobutyl-3-(2-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.715977
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.27236724
• LogD (pH = 7.4): 2.029157
• Log P: 3.2127798
• Molar Refractivity: 138.1255 cm^3
• Polarizability: 54.163696 Å^3
• Polar Surface Area: 76.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.08
• LOG S: -6.35
• Polar Surface Area: 76.98 Å^2
• Rotatable Bonds: 7