N-(5-chloro-2-methoxyphenyl)-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide

• ChemBase ID: 415639
• Molecular Formular: C16H21ClN4O3
• Molecular Mass: 352.81594
• Monoisotopic Mass: 352.13021823
• SMILES: C(=O)(N1CCC2(C(=O)NCCN2)CC1)Nc1cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCC2(CC1)NCCNC2=O)Cl
• InChI: InChI=1S/C16H21ClN4O3/c1-24-13-3-2-11(17)10-12(13)20-15(23)21-8-4-16(5-9-21)14(22)18-6-7-19-16/h2-3,10,19H,4-9H2,1H3,(H,18,22)(H,20,23)
• InChIKey: IRKAWJHNISWFRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-chloro-2-methoxyphenyl)-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide
• IUPAC Traditional name: N-(5-chloro-2-methoxyphenyl)-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide
• Synonyms: N-(5-chloro-2-methoxyphenyl)-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.692766
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.325603
• LogD (pH = 7.4): 0.15553425
• Log P: 0.36623335
• Molar Refractivity: 91.6898 cm^3
• Polarizability: 34.969654 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.62
• LOG S: -2.3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 2