N-(cyclohexylmethyl)-3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide

• ChemBase ID: 493808
• Molecular Formular: C23H34N4O2
• Molecular Mass: 398.54166
• Monoisotopic Mass: 398.26817635
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)NCC1CCCCC1)CC2)Cc1ccncc1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1)NCC1CCCCC1
• InChI: InChI=1S/C23H34N4O2/c28-21-6-9-23(18-27(21)17-20-7-12-24-13-8-20)10-14-26(15-11-23)22(29)25-16-19-4-2-1-3-5-19/h7-8,12-13,19H,1-6,9-11,14-18H2,(H,25,29)
• InChIKey: ZRIBNQDTFRWVBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclohexylmethyl)-3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC Traditional name: N-(cyclohexylmethyl)-3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide
• Synonyms: N-(cyclohexylmethyl)-3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.341215
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7032173
• LogD (pH = 7.4): 1.811202
• Log P: 1.8128216
• Molar Refractivity: 113.1955 cm^3
• Polarizability: 43.94267 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.74
• LOG S: -3.15
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4