N-[(1R)-1-cyclohexylethyl]-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide

• ChemBase ID: 816450
• Molecular Formular: C17H30N4O2
• Molecular Mass: 322.4457
• Monoisotopic Mass: 322.23687622
• SMILES: C(=O)(N1CCC2(C(=O)NCCN2)CC1)N[C@@H](C1CCCCC1)C
• Canonical SMILES: C[C@H](C1CCCCC1)NC(=O)N1CCC2(CC1)NCCNC2=O
• InChI: InChI=1S/C17H30N4O2/c1-13(14-5-3-2-4-6-14)20-16(23)21-11-7-17(8-12-21)15(22)18-9-10-19-17/h13-14,19H,2-12H2,1H3,(H,18,22)(H,20,23)/t13-/m1/s1
• InChIKey: WWNKPQNHGBPBAV-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R)-1-cyclohexylethyl]-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide
• IUPAC Traditional name: N-[(1R)-1-cyclohexylethyl]-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide
• Synonyms: N-[(1R)-1-cyclohexylethyl]-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.043586
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.2587048
• LogD (pH = 7.4): 0.22262304
• Log P: 0.43314978
• Molar Refractivity: 89.0272 cm^3
• Polarizability: 34.946804 Å^3
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.43
• LOG S: -2.77
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 2