N-(4-{[1-benzyl-2,4-dioxo-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]methyl}phenyl)acetamide

• ChemBase ID: 423875
• Molecular Formular: C29H31N5O3
• Molecular Mass: 497.58814
• Monoisotopic Mass: 497.24268988
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(NC(=O)C)cc1)Cc1ccccc1)Cc1ncccc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCC2(CC1)N(Cc1ccccc1)C(=O)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C29H31N5O3/c1-22(35)31-25-12-10-24(11-13-25)19-32-17-14-29(15-18-32)27(36)33(21-26-9-5-6-16-30-26)28(37)34(29)20-23-7-3-2-4-8-23/h2-13,16H,14-15,17-21H2,1H3,(H,31,35)
• InChIKey: IGPBEXROURYNJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{[1-benzyl-2,4-dioxo-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]methyl}phenyl)acetamide
• IUPAC Traditional name: N-(4-{[1-benzyl-2,4-dioxo-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]methyl}phenyl)acetamide
• Synonyms: N-(4-{[1-benzyl-2,4-dioxo-3-(2-pyridinylmethyl)-1,3,8-triazaspiro[4.5]dec-8-yl]methyl}phenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.355079
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.42855337
• LogD (pH = 7.4): 1.324065
• Log P: 2.527014
• Molar Refractivity: 142.3521 cm^3
• Polarizability: 54.39112 Å^3
• Polar Surface Area: 85.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.78
• LOG S: -5.29
• Polar Surface Area: 85.85 Å^2
• Rotatable Bonds: 7