N-(2-chloro-6-methylphenyl)-8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide

• ChemBase ID: 528151
• Molecular Formular: C20H26ClN3O2
• Molecular Mass: 375.89234
• Monoisotopic Mass: 375.17135477
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)Nc1c(Cl)cccc1C)CCC2)C1CC1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)C1CC1)Nc1c(C)cccc1Cl
• InChI: InChI=1S/C20H26ClN3O2/c1-14-4-2-5-16(21)18(14)22-19(26)23-11-3-9-20(12-23)10-8-17(25)24(13-20)15-6-7-15/h2,4-5,15H,3,6-13H2,1H3,(H,22,26)
• InChIKey: PMPHPZCGHSJTFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloro-6-methylphenyl)-8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide
• IUPAC Traditional name: N-(2-chloro-6-methylphenyl)-8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide
• Synonyms: N-(2-chloro-6-methylphenyl)-8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.153512
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9482439
• LogD (pH = 7.4): 2.948237
• Log P: 2.948244
• Molar Refractivity: 103.4564 cm^3
• Polarizability: 39.288765 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.57
• LOG S: -4.13
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2