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

• ChemBase ID: 390511
• Molecular Formular: C23H26N4O2S2
• Molecular Mass: 454.60814
• Monoisotopic Mass: 454.14971809
• SMILES: c1(nc(sc1)c1sccc1)C(=O)NCC1OC2(CCN(Cc3ccncc3)CC2)CC1
• Canonical SMILES: O=C(c1csc(n1)c1cccs1)NCC1CCC2(O1)CCN(CC2)Cc1ccncc1
• InChI: InChI=1S/C23H26N4O2S2/c28-21(19-16-31-22(26-19)20-2-1-13-30-20)25-14-18-3-6-23(29-18)7-11-27(12-8-23)15-17-4-9-24-10-5-17/h1-2,4-5,9-10,13,16,18H,3,6-8,11-12,14-15H2,(H,25,28)
• InChIKey: LMWDJDQHQREYEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.672179
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.20037328
• LogD (pH = 7.4): 1.5470306
• Log P: 2.7700882
• Molar Refractivity: 132.9121 cm^3
• Polarizability: 47.785774 Å^3
• Polar Surface Area: 67.35 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: 1.77
• LOG S: -5.5
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6