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

• ChemBase ID: 325778
• Molecular Formular: C23H29N3O2S
• Molecular Mass: 411.56026
• Monoisotopic Mass: 411.19804818
• SMILES: c1(C(=O)NCC2OC3(CCN(Cc4ncccc4)CC3)CC2)c(SC)cccc1
• Canonical SMILES: CSc1ccccc1C(=O)NCC1CCC2(O1)CCN(CC2)Cc1ccccn1
• InChI: InChI=1S/C23H29N3O2S/c1-29-21-8-3-2-7-20(21)22(27)25-16-19-9-10-23(28-19)11-14-26(15-12-23)17-18-6-4-5-13-24-18/h2-8,13,19H,9-12,14-17H2,1H3,(H,25,27)
• InChIKey: JWSBWKAMJHMGIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.415712
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.06032411
• LogD (pH = 7.4): 1.8343716
• Log P: 2.6332157
• Molar Refractivity: 118.3209 cm^3
• Polarizability: 45.919685 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.72
• LOG S: -5.46
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5