3-methyl-N-{[8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}pentanamide

• ChemBase ID: 319299
• Molecular Formular: C21H33N3O2
• Molecular Mass: 359.50562
• Monoisotopic Mass: 359.25727731
• SMILES: N1(Cc2cnccc2)CCC2(OC(CNC(=O)CC(CC)C)CC2)CC1
• Canonical SMILES: CCC(CC(=O)NCC1CCC2(O1)CCN(CC2)Cc1cccnc1)C
• InChI: InChI=1S/C21H33N3O2/c1-3-17(2)13-20(25)23-15-19-6-7-21(26-19)8-11-24(12-9-21)16-18-5-4-10-22-14-18/h4-5,10,14,17,19H,3,6-9,11-13,15-16H2,1-2H3,(H,23,25)
• InChIKey: ZQTMKCANONBAKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-{[8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}pentanamide
• IUPAC Traditional name: 3-methyl-N-{[8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}pentanamide
• Synonyms: 3-methyl-N-{[8-(3-pyridinylmethyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}pentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.790426
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9829168
• LogD (pH = 7.4): 0.76136863
• Log P: 1.9460446
• Molar Refractivity: 103.7912 cm^3
• Polarizability: 40.86066 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.23
• LOG S: -4.05
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6