N-(3-{2,7-diazaspiro[4.5]decane-2-carbonyl}-2-methylphenyl)furan-2-carboxamide

• ChemBase ID: 703587
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: C(=O)(N1CC2(CC1)CNCCC2)c1c(c(NC(=O)c2occc2)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1C)NC(=O)c1ccco1)N1CCC2(C1)CCCNC2
• InChI: InChI=1S/C21H25N3O3/c1-15-16(5-2-6-17(15)23-19(25)18-7-3-12-27-18)20(26)24-11-9-21(14-24)8-4-10-22-13-21/h2-3,5-7,12,22H,4,8-11,13-14H2,1H3,(H,23,25)
• InChIKey: AOZMMIZHUBCXMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{2,7-diazaspiro[4.5]decane-2-carbonyl}-2-methylphenyl)furan-2-carboxamide
• IUPAC Traditional name: N-(3-{2,7-diazaspiro[4.5]decane-2-carbonyl}-2-methylphenyl)furan-2-carboxamide
• Synonyms: N-[3-(2,7-diazaspiro[4.5]dec-2-ylcarbonyl)-2-methylphenyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.04992
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1227565
• LogD (pH = 7.4): -0.5065381
• Log P: 1.767196
• Molar Refractivity: 105.3823 cm^3
• Polarizability: 39.215714 Å^3
• Polar Surface Area: 74.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.93
• LOG S: -3.53
• Polar Surface Area: 74.58 Å^2
• Rotatable Bonds: 3