7-(2-benzyl-1,3-thiazole-4-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase ID: 499938
• Molecular Formular: C18H19N3O3S
• Molecular Mass: 357.42676
• Monoisotopic Mass: 357.11471248
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)N1CC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)C(=O)c1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C18H19N3O3S/c22-16(21-8-4-7-18(12-21)11-19-17(23)24-18)14-10-25-15(20-14)9-13-5-2-1-3-6-13/h1-3,5-6,10H,4,7-9,11-12H2,(H,19,23)
• InChIKey: VSXVMHUYYUKRBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-benzyl-1,3-thiazole-4-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 7-(2-benzyl-1,3-thiazole-4-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• Synonyms: 7-[(2-benzyl-1,3-thiazol-4-yl)carbonyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.259173
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.132247
• LogD (pH = 7.4): 2.132243
• Log P: 2.1322482
• Molar Refractivity: 93.0778 cm^3
• Polarizability: 35.70132 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.17
• LOG S: -2.81
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 3