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

• ChemBase ID: 503286
• Molecular Formular: C17H23ClN4O2
• Molecular Mass: 350.84312
• Monoisotopic Mass: 350.15095368
• SMILES: C(=O)(N1CCC2(C(=O)NCCN2)CC1)N[C@@H](c1ccc(cc1)Cl)C
• Canonical SMILES: C[C@H](c1ccc(cc1)Cl)NC(=O)N1CCC2(CC1)NCCNC2=O
• InChI: InChI=1S/C17H23ClN4O2/c1-12(13-2-4-14(18)5-3-13)21-16(24)22-10-6-17(7-11-22)15(23)19-8-9-20-17/h2-5,12,20H,6-11H2,1H3,(H,19,23)(H,21,24)/t12-/m1/s1
• InChIKey: ZUZXHCCZAWMNTA-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.871386
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.0444695
• LogD (pH = 7.4): 0.4368562
• Log P: 0.6473843
• Molar Refractivity: 92.6996 cm^3
• Polarizability: 36.10043 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: 0.89
• LOG S: -2.52
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 2