7-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase ID: 568465
• Molecular Formular: C17H23NO2S
• Molecular Mass: 305.43502
• Monoisotopic Mass: 305.14494998
• SMILES: c1(c2c(sc1)CCCC2)CN1C(=O)CCC2(C1)COCC2
• Canonical SMILES: O=C1CCC2(CN1Cc1csc3c1CCCC3)COCC2
• InChI: InChI=1S/C17H23NO2S/c19-16-5-6-17(7-8-20-12-17)11-18(16)9-13-10-21-15-4-2-1-3-14(13)15/h10H,1-9,11-12H2
• InChIKey: WNCKCSWISQGJGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC Traditional name: 7-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-2-oxa-7-azaspiro[4.5]decan-8-one
• Synonyms: 7-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)-2-oxa-7-azaspiro[4.5]decan-8-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8100402
• LogD (pH = 7.4): 2.8100402
• Log P: 2.8100402
• Molar Refractivity: 84.5583 cm^3
• Polarizability: 32.47754 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.83
• LOG S: -4.73
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2