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

• ChemBase ID: 451927
• Molecular Formular: C23H33N3O2
• Molecular Mass: 383.52702
• Monoisotopic Mass: 383.25727731
• SMILES: C12(C(C1)C(=O)NCc1nc(ccc1)C)CCN(C(=O)CCC1CCCC1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)CCC1CCCC1)NCc1cccc(n1)C
• InChI: InChI=1S/C23H33N3O2/c1-17-5-4-8-19(25-17)16-24-22(28)20-15-23(20)11-13-26(14-12-23)21(27)10-9-18-6-2-3-7-18/h4-5,8,18,20H,2-3,6-7,9-16H2,1H3,(H,24,28)
• InChIKey: AVGBQRYTQWKHAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-cyclopentylpropanoyl)-N-[(6-methylpyridin-2-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: 6-(3-cyclopentylpropanoyl)-N-[(6-methylpyridin-2-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: 6-(3-cyclopentylpropanoyl)-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): 1.9655904
• LogD (pH = 7.4): 2.0507896
• Log P: 2.0519946
• Molar Refractivity: 108.8839 cm^3
• Polarizability: 42.728794 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: 1.54
• LOG S: -5.22
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6