1-{5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase ID: 557808
• Molecular Formular: C17H26N2O3S
• Molecular Mass: 338.46494
• Monoisotopic Mass: 338.1664137
• SMILES: N1(C(=O)CCc2c(ncs2)C)CCC2(CC1)OCCCC2OC
• Canonical SMILES: COC1CCCOC21CCN(CC2)C(=O)CCc1scnc1C
• InChI: InChI=1S/C17H26N2O3S/c1-13-14(23-12-18-13)5-6-16(20)19-9-7-17(8-10-19)15(21-2)4-3-11-22-17/h12,15H,3-11H2,1-2H3
• InChIKey: WHDFEABWTJIXSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC Traditional name: 1-{5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• Synonyms: 5-methoxy-9-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1-oxa-9-azaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.92178506
• LogD (pH = 7.4): 0.9221143
• Log P: 0.9221185
• Molar Refractivity: 89.94 cm^3
• Polarizability: 34.980206 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.5
• LOG S: -2.95
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 4