N-{[8-(pyridine-4-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}cyclohexanecarboxamide

• ChemBase ID: 340335
• Molecular Formular: C22H31N3O3
• Molecular Mass: 385.49984
• Monoisotopic Mass: 385.23654187
• SMILES: C(=O)(N1CCC2(OC(CNC(=O)C3CCCCC3)CC2)CC1)c1ccncc1
• Canonical SMILES: O=C(C1CCCCC1)NCC1CCC2(O1)CCN(CC2)C(=O)c1ccncc1
• InChI: InChI=1S/C22H31N3O3/c26-20(17-4-2-1-3-5-17)24-16-19-6-9-22(28-19)10-14-25(15-11-22)21(27)18-7-12-23-13-8-18/h7-8,12-13,17,19H,1-6,9-11,14-16H2,(H,24,26)
• InChIKey: XGHPKHDXCDMDSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[8-(pyridine-4-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}cyclohexanecarboxamide
• IUPAC Traditional name: N-{[8-(pyridine-4-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}cyclohexanecarboxamide
• Synonyms: N-[(8-isonicotinoyl-1-oxa-8-azaspiro[4.5]dec-2-yl)methyl]cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.42012
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5365798
• LogD (pH = 7.4): 1.5394139
• Log P: 1.5394502
• Molar Refractivity: 106.945 cm^3
• Polarizability: 41.455154 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.39
• LOG S: -5.21
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 4