2-phenoxy-N-{[8-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}propanamide

• ChemBase ID: 380836
• Molecular Formular: C24H31N3O3
• Molecular Mass: 409.52124
• Monoisotopic Mass: 409.23654187
• SMILES: C(=O)(NCC1OC2(CCN(Cc3ccncc3)CC2)CC1)C(Oc1ccccc1)C
• Canonical SMILES: CC(C(=O)NCC1CCC2(O1)CCN(CC2)Cc1ccncc1)Oc1ccccc1
• InChI: InChI=1S/C24H31N3O3/c1-19(29-21-5-3-2-4-6-21)23(28)26-17-22-7-10-24(30-22)11-15-27(16-12-24)18-20-8-13-25-14-9-20/h2-6,8-9,13-14,19,22H,7,10-12,15-18H2,1H3,(H,26,28)
• InChIKey: PYJZJMHPBPNGNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenoxy-N-{[8-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}propanamide
• IUPAC Traditional name: 2-phenoxy-N-{[8-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}propanamide
• Synonyms: 2-phenoxy-N-{[8-(4-pyridinylmethyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.159291
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.81544113
• LogD (pH = 7.4): 0.93196255
• Log P: 2.15502
• Molar Refractivity: 115.8697 cm^3
• Polarizability: 45.606853 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.73
• LOG S: -4.13
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 7