7-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase ID: 538869
• Molecular Formular: C16H23N3O2S
• Molecular Mass: 321.43772
• Monoisotopic Mass: 321.15109799
• SMILES: c1(nc(cs1)CN1C(=O)CCC2(C1)COCC2)N1CCCC1
• Canonical SMILES: O=C1CCC2(CN1Cc1csc(n1)N1CCCC1)COCC2
• InChI: InChI=1S/C16H23N3O2S/c20-14-3-4-16(5-8-21-12-16)11-19(14)9-13-10-22-15(17-13)18-6-1-2-7-18/h10H,1-9,11-12H2
• InChIKey: XYDNNSQJHWYTOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC Traditional name: 7-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• Synonyms: 7-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3828868
• LogD (pH = 7.4): 1.383256
• Log P: 1.3832607
• Molar Refractivity: 86.1613 cm^3
• Polarizability: 32.93385 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: -0.01
• LOG S: -4.01
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3