N-{[8-(2H-1,3-benzodioxol-5-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}pyridine-3-carboxamide

• ChemBase ID: 338047
• Molecular Formular: C23H27N3O4
• Molecular Mass: 409.47818
• Monoisotopic Mass: 409.20015636
• SMILES: C(=O)(c1cnccc1)NCC1OC2(CCN(Cc3cc4c(OCO4)cc3)CC2)CC1
• Canonical SMILES: O=C(c1cccnc1)NCC1CCC2(O1)CCN(CC2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H27N3O4/c27-22(18-2-1-9-24-13-18)25-14-19-5-6-23(30-19)7-10-26(11-8-23)15-17-3-4-20-21(12-17)29-16-28-20/h1-4,9,12-13,19H,5-8,10-11,14-16H2,(H,25,27)
• InChIKey: KEQQRGXBKAIQOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[8-(2H-1,3-benzodioxol-5-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}pyridine-3-carboxamide
• IUPAC Traditional name: N-{[8-(2H-1,3-benzodioxol-5-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}pyridine-3-carboxamide
• Synonyms: N-{[8-(1,3-benzodioxol-5-ylmethyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.811794
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2674435
• LogD (pH = 7.4): 0.5002957
• Log P: 1.5467602
• Molar Refractivity: 111.8511 cm^3
• Polarizability: 43.507446 Å^3
• Polar Surface Area: 72.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.12
• LOG S: -4.1
• Polar Surface Area: 72.92 Å^2
• Rotatable Bonds: 5