3-hexyl-8-(2-methyl-1,3-thiazole-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 845655
• Molecular Formular: C18H27N3O3S
• Molecular Mass: 365.49028
• Monoisotopic Mass: 365.17731274
• SMILES: c1(nc(sc1)C)C(=O)N1CCC2(OC(=O)N(C2)CCCCCC)CC1
• Canonical SMILES: CCCCCCN1CC2(OC1=O)CCN(CC2)C(=O)c1csc(n1)C
• InChI: InChI=1S/C18H27N3O3S/c1-3-4-5-6-9-21-13-18(24-17(21)23)7-10-20(11-8-18)16(22)15-12-25-14(2)19-15/h12H,3-11,13H2,1-2H3
• InChIKey: BTGGIVWUDKHTEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hexyl-8-(2-methyl-1,3-thiazole-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 3-hexyl-8-(2-methyl-1,3-thiazole-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 3-hexyl-8-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2772148
• LogD (pH = 7.4): 2.2772179
• Log P: 2.2772179
• Molar Refractivity: 96.549 cm^3
• Polarizability: 37.16239 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.22
• LOG S: -3.76
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 6