N-({8-[3-(1H-pyrazol-4-yl)benzoyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)acetamide

• ChemBase ID: 716362
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: C(=O)(N1CCC2(OC(CNC(=O)C)CC2)CC1)c1cc(c2c[nH]nc2)ccc1
• Canonical SMILES: CC(=O)NCC1CCC2(O1)CCN(CC2)C(=O)c1cccc(c1)c1c[nH]nc1
• InChI: InChI=1S/C21H26N4O3/c1-15(26)22-14-19-5-6-21(28-19)7-9-25(10-8-21)20(27)17-4-2-3-16(11-17)18-12-23-24-13-18/h2-4,11-13,19H,5-10,14H2,1H3,(H,22,26)(H,23,24)
• InChIKey: MWPBCVYHGDPFKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({8-[3-(1H-pyrazol-4-yl)benzoyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)acetamide
• IUPAC Traditional name: N-({8-[3-(1H-pyrazol-4-yl)benzoyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)acetamide
• Synonyms: N-({8-[3-(1H-pyrazol-4-yl)benzoyl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.489579
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5949468
• LogD (pH = 7.4): 0.59502864
• Log P: 0.5950297
• Molar Refractivity: 106.7233 cm^3
• Polarizability: 41.616333 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.26
• LOG S: -3.08
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 4