2-methyl-N-{[8-(quinolin-7-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-1,3-thiazole-4-carboxamide

• ChemBase ID: 315627
• Molecular Formular: C24H28N4O2S
• Molecular Mass: 436.56972
• Monoisotopic Mass: 436.19329716
• SMILES: c1(nc(sc1)C)C(=O)NCC1OC2(CCN(Cc3cc4ncccc4cc3)CC2)CC1
• Canonical SMILES: Cc1scc(n1)C(=O)NCC1CCC2(O1)CCN(CC2)Cc1ccc2c(c1)nccc2
• InChI: InChI=1S/C24H28N4O2S/c1-17-27-22(16-31-17)23(29)26-14-20-6-7-24(30-20)8-11-28(12-9-24)15-18-4-5-19-3-2-10-25-21(19)13-18/h2-5,10,13,16,20H,6-9,11-12,14-15H2,1H3,(H,26,29)
• InChIKey: WLZFWGSYMWVXQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-{[8-(quinolin-7-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-methyl-N-{[8-(quinolin-7-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-1,3-thiazole-4-carboxamide
• Synonyms: 2-methyl-N-{[8-(7-quinolinylmethyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.612432
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.40879747
• LogD (pH = 7.4): 1.3457375
• Log P: 2.4665616
• Molar Refractivity: 121.4395 cm^3
• Polarizability: 48.087204 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.14
• LOG S: -5.94
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5