1-{2-oxa-7-azaspiro[4.5]decan-7-yl}-3-[5-(thiophen-2-yl)furan-2-yl]propan-1-one

• ChemBase ID: 519313
• Molecular Formular: C19H23NO3S
• Molecular Mass: 345.45582
• Monoisotopic Mass: 345.1398646
• SMILES: c1(oc(cc1)CCC(=O)N1CC2(COCC2)CCC1)c1sccc1
• Canonical SMILES: O=C(N1CCCC2(C1)COCC2)CCc1ccc(o1)c1cccs1
• InChI: InChI=1S/C19H23NO3S/c21-18(20-10-2-8-19(13-20)9-11-22-14-19)7-5-15-4-6-16(23-15)17-3-1-12-24-17/h1,3-4,6,12H,2,5,7-11,13-14H2
• InChIKey: YHNRPHJATHVOIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-oxa-7-azaspiro[4.5]decan-7-yl}-3-[5-(thiophen-2-yl)furan-2-yl]propan-1-one
• IUPAC Traditional name: 1-{2-oxa-7-azaspiro[4.5]decan-7-yl}-3-[5-(thiophen-2-yl)furan-2-yl]propan-1-one
• Synonyms: 7-{3-[5-(2-thienyl)-2-furyl]propanoyl}-2-oxa-7-azaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.426848
• LogD (pH = 7.4): 2.4268482
• Log P: 2.4268482
• Molar Refractivity: 93.8367 cm^3
• Polarizability: 37.509342 Å^3
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.34
• LOG S: -5.15
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 4