2-cyclopropyl-N-(2-methoxy-5-methylphenyl)-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide

• ChemBase ID: 723922
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Nc1c(ccc(c1)C)OC)CC2)C1CC1
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCC2(CC1)CCC(=O)N(C2)C1CC1)C
• InChI: InChI=1S/C21H29N3O3/c1-15-3-6-18(27-2)17(13-15)22-20(26)23-11-9-21(10-12-23)8-7-19(25)24(14-21)16-4-5-16/h3,6,13,16H,4-5,7-12,14H2,1-2H3,(H,22,26)
• InChIKey: OBGJYLXBLXHXQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-N-(2-methoxy-5-methylphenyl)-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC Traditional name: 2-cyclopropyl-N-(2-methoxy-5-methylphenyl)-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide
• Synonyms: 2-cyclopropyl-N-(2-methoxy-5-methylphenyl)-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.888545
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0306203
• LogD (pH = 7.4): 2.0306075
• Log P: 2.0306208
• Molar Refractivity: 105.2688 cm^3
• Polarizability: 39.916813 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.83
• LOG S: -3.47
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3