8-(3-methyl-1-benzothiophene-2-carbonyl)-1-oxa-8-azaspiro[4.5]decane

• ChemBase ID: 829107
• Molecular Formular: C18H21NO2S
• Molecular Mass: 315.42984
• Monoisotopic Mass: 315.12929992
• SMILES: c1(sc2c(c1C)cccc2)C(=O)N1CCC2(OCCC2)CC1
• Canonical SMILES: O=C(c1sc2c(c1C)cccc2)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C18H21NO2S/c1-13-14-5-2-3-6-15(14)22-16(13)17(20)19-10-8-18(9-11-19)7-4-12-21-18/h2-3,5-6H,4,7-12H2,1H3
• InChIKey: NUDXTTGNRKKPGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(3-methyl-1-benzothiophene-2-carbonyl)-1-oxa-8-azaspiro[4.5]decane
• IUPAC Traditional name: 8-(3-methyl-1-benzothiophene-2-carbonyl)-1-oxa-8-azaspiro[4.5]decane
• Synonyms: 8-[(3-methyl-1-benzothien-2-yl)carbonyl]-1-oxa-8-azaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0838761
• LogD (pH = 7.4): 3.0838761
• Log P: 3.0838761
• Molar Refractivity: 89.0013 cm^3
• Polarizability: 35.066566 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.6
• LOG S: -4.58
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 1