3-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase ID: 553475
• Molecular Formular: C23H35N3O2
• Molecular Mass: 385.5429
• Monoisotopic Mass: 385.27292738
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CC2(CN(CC3CCCCC3)CCC2)CC1
• Canonical SMILES: Cc1cc(C)[nH]c(=O)c1C(=O)N1CCC2(C1)CCCN(C2)CC1CCCCC1
• InChI: InChI=1S/C23H35N3O2/c1-17-13-18(2)24-21(27)20(17)22(28)26-12-10-23(16-26)9-6-11-25(15-23)14-19-7-4-3-5-8-19/h13,19H,3-12,14-16H2,1-2H3,(H,24,27)
• InChIKey: CDPXZXKZTSLXFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
• Synonyms: 3-{[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}-4,6-dimethyl-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.084384
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1176693
• LogD (pH = 7.4): -0.3040009
• Log P: 2.0590968
• Molar Refractivity: 114.3629 cm^3
• Polarizability: 43.63556 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.03
• LOG S: -5.09
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3