3-chloro-N-{[8-(pyridine-2-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide

• ChemBase ID: 375770
• Molecular Formular: C22H24ClN3O3
• Molecular Mass: 413.89726
• Monoisotopic Mass: 413.15061932
• SMILES: C(=O)(N1CCC2(OC(CNC(=O)c3cc(Cl)ccc3)CC2)CC1)c1ncccc1
• Canonical SMILES: Clc1cccc(c1)C(=O)NCC1CCC2(O1)CCN(CC2)C(=O)c1ccccn1
• InChI: InChI=1S/C22H24ClN3O3/c23-17-5-3-4-16(14-17)20(27)25-15-18-7-8-22(29-18)9-12-26(13-10-22)21(28)19-6-1-2-11-24-19/h1-6,11,14,18H,7-10,12-13,15H2,(H,25,27)
• InChIKey: FLMGQXXWUDTFBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-{[8-(pyridine-2-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide
• IUPAC Traditional name: 3-chloro-N-{[8-(pyridine-2-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide
• Synonyms: 3-chloro-N-{[8-(2-pyridinylcarbonyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.538819
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2700016
• LogD (pH = 7.4): 2.2700171
• Log P: 2.2700174
• Molar Refractivity: 110.8461 cm^3
• Polarizability: 42.406258 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.32
• LOG S: -6.81
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 4