2-{2-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}pyridine-4-carboxamide

• ChemBase ID: 470496
• Molecular Formular: C20H25N5O3
• Molecular Mass: 383.4442
• Monoisotopic Mass: 383.19573969
• SMILES: c1(CN2C(=O)CC3(C2)CCN(c2cc(C(=O)N)ccn2)CC3)c(onc1C)C
• Canonical SMILES: NC(=O)c1ccnc(c1)N1CCC2(CC1)CN(C(=O)C2)Cc1c(C)noc1C
• InChI: InChI=1S/C20H25N5O3/c1-13-16(14(2)28-23-13)11-25-12-20(10-18(25)26)4-7-24(8-5-20)17-9-15(19(21)27)3-6-22-17/h3,6,9H,4-5,7-8,10-12H2,1-2H3,(H2,21,27)
• InChIKey: LXWXNASQZASZMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}pyridine-4-carboxamide
• IUPAC Traditional name: 2-{2-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}pyridine-4-carboxamide
• Synonyms: 2-{2-[(3,5-dimethylisoxazol-4-yl)methyl]-3-oxo-2,8-diazaspiro[4.5]dec-8-yl}isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.856329
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.10120686
• LogD (pH = 7.4): 0.16771746
• Log P: 0.16863976
• Molar Refractivity: 106.0785 cm^3
• Polarizability: 38.891014 Å^3
• Polar Surface Area: 105.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.31
• LOG S: -3.57
• Polar Surface Area: 105.56 Å^2
• Rotatable Bonds: 4