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

• ChemBase ID: 447511
• Molecular Formular: C22H28FN3O3S
• Molecular Mass: 433.5394232
• Monoisotopic Mass: 433.18354099
• SMILES: c1(nc(sc1)C)C(=O)NCC1OC2(CCN(Cc3cc(c(cc3)F)OC)CC2)CC1
• Canonical SMILES: COc1cc(ccc1F)CN1CCC2(CC1)CCC(O2)CNC(=O)c1csc(n1)C
• InChI: InChI=1S/C22H28FN3O3S/c1-15-25-19(14-30-15)21(27)24-12-17-5-6-22(29-17)7-9-26(10-8-22)13-16-3-4-18(23)20(11-16)28-2/h3-4,11,14,17H,5-10,12-13H2,1-2H3,(H,24,27)
• InChIKey: YTXPFDPOAWMTEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.612432
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.4889297
• LogD (pH = 7.4): 1.2771307
• Log P: 2.2939377
• Molar Refractivity: 114.1978 cm^3
• Polarizability: 43.72218 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.26
• LOG S: -5.5
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 5