8-[2-(3-methylphenyl)acetyl]-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 670771
• Molecular Formular: C24H29N3O2
• Molecular Mass: 391.50596
• Monoisotopic Mass: 391.22597718
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)Cc1cc(ccc1)C)CCC2)Cc1ccncc1
• Canonical SMILES: Cc1cccc(c1)CC(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C24H29N3O2/c1-19-4-2-5-21(14-19)15-23(29)26-13-3-9-24(17-26)10-6-22(28)27(18-24)16-20-7-11-25-12-8-20/h2,4-5,7-8,11-12,14H,3,6,9-10,13,15-18H2,1H3
• InChIKey: GASKCLFFVDOYMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-(3-methylphenyl)acetyl]-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-[2-(3-methylphenyl)acetyl]-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-[(3-methylphenyl)acetyl]-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2024724
• LogD (pH = 7.4): 2.310457
• Log P: 2.3120766
• Molar Refractivity: 113.4862 cm^3
• Polarizability: 43.841267 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.38
• LOG S: -2.79
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4