3,5-dimethoxy-N-{[8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide

• ChemBase ID: 349791
• Molecular Formular: C24H31N3O4
• Molecular Mass: 425.52064
• Monoisotopic Mass: 425.23145649
• SMILES: C(=O)(c1cc(cc(c1)OC)OC)NCC1OC2(CCN(Cc3ncccc3)CC2)CC1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)NCC1CCC2(O1)CCN(CC2)Cc1ccccn1
• InChI: InChI=1S/C24H31N3O4/c1-29-21-13-18(14-22(15-21)30-2)23(28)26-16-20-6-7-24(31-20)8-11-27(12-9-24)17-19-5-3-4-10-25-19/h3-5,10,13-15,20H,6-9,11-12,16-17H2,1-2H3,(H,26,28)
• InChIKey: WVQCSCQPQMFYBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethoxy-N-{[8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide
• IUPAC Traditional name: 3,5-dimethoxy-N-{[8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide
• Synonyms: 3,5-dimethoxy-N-{[8-(2-pyridinylmethyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.188231
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.8832356
• LogD (pH = 7.4): 0.89081186
• Log P: 1.6896561
• Molar Refractivity: 118.4884 cm^3
• Polarizability: 46.07078 Å^3
• Polar Surface Area: 72.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.31
• LOG S: -4.8
• Polar Surface Area: 72.92 Å^2
• Rotatable Bonds: 5