N-(1-methyl-1H-pyrazol-4-yl)-3-({3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}methyl)benzamide

• ChemBase ID: 552646
• Molecular Formular: C20H25N5O3
• Molecular Mass: 383.4442
• Monoisotopic Mass: 383.19573969
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1cc(C(=O)Nc3cn(nc3)C)ccc1)CC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)Cc1cccc(c1)C(=O)Nc1cnn(c1)C
• InChI: InChI=1S/C20H25N5O3/c1-23-14-20(28-19(23)27)6-8-25(9-7-20)12-15-4-3-5-16(10-15)18(26)22-17-11-21-24(2)13-17/h3-5,10-11,13H,6-9,12,14H2,1-2H3,(H,22,26)
• InChIKey: GAJBZBYXEXEQRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-methyl-1H-pyrazol-4-yl)-3-({3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}methyl)benzamide
• IUPAC Traditional name: 3-({3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}methyl)-N-(1-methylpyrazol-4-yl)benzamide
• Synonyms: 3-[(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl)methyl]-N-(1-methyl-1H-pyrazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.439419
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1783667
• LogD (pH = 7.4): 0.5427659
• Log P: 1.0596228
• Molar Refractivity: 118.3041 cm^3
• Polarizability: 40.07209 Å^3
• Polar Surface Area: 79.7 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: 0.78
• LOG S: -2.66
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4