6-(3-cyclohexylpropanoyl)-N-[(6-methylpyridin-2-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 320697
• Molecular Formular: C24H35N3O2
• Molecular Mass: 397.5536
• Monoisotopic Mass: 397.27292738
• SMILES: C12(C(C1)C(=O)NCc1nc(ccc1)C)CCN(C(=O)CCC1CCCCC1)CC2
• Canonical SMILES: Cc1cccc(n1)CNC(=O)C1CC21CCN(CC2)C(=O)CCC1CCCCC1
• InChI: InChI=1S/C24H35N3O2/c1-18-6-5-9-20(26-18)17-25-23(29)21-16-24(21)12-14-27(15-13-24)22(28)11-10-19-7-3-2-4-8-19/h5-6,9,19,21H,2-4,7-8,10-17H2,1H3,(H,25,29)
• InChIKey: WTICFXGHDXWZDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-cyclohexylpropanoyl)-N-[(6-methylpyridin-2-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: 6-(3-cyclohexylpropanoyl)-N-[(6-methylpyridin-2-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: 6-(3-cyclohexylpropanoyl)-N-[(6-methyl-2-pyridinyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.233447
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.410159
• LogD (pH = 7.4): 2.4953582
• Log P: 2.4965634
• Molar Refractivity: 113.4849 cm^3
• Polarizability: 44.57011 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.1
• LOG S: -5.56
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6