3-(3-methoxyphenyl)-N-{[8-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}propanamide

• ChemBase ID: 355286
• Molecular Formular: C25H33N3O3
• Molecular Mass: 423.54782
• Monoisotopic Mass: 423.25219193
• SMILES: N1(Cc2ccncc2)CCC2(OC(CNC(=O)CCc3cc(OC)ccc3)CC2)CC1
• Canonical SMILES: COc1cccc(c1)CCC(=O)NCC1CCC2(O1)CCN(CC2)Cc1ccncc1
• InChI: InChI=1S/C25H33N3O3/c1-30-22-4-2-3-20(17-22)5-6-24(29)27-18-23-7-10-25(31-23)11-15-28(16-12-25)19-21-8-13-26-14-9-21/h2-4,8-9,13-14,17,23H,5-7,10-12,15-16,18-19H2,1H3,(H,27,29)
• InChIKey: WHNLOPIZBXUDON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxyphenyl)-N-{[8-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}propanamide
• IUPAC Traditional name: 3-(3-methoxyphenyl)-N-{[8-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}propanamide
• Synonyms: 3-(3-methoxyphenyl)-N-{[8-(4-pyridinylmethyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.550518
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7798719
• LogD (pH = 7.4): 0.967532
• Log P: 2.1905894
• Molar Refractivity: 121.1998 cm^3
• Polarizability: 47.446976 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.26
• LOG S: -4.5
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 7