8-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]-1-oxa-8-azaspiro[4.5]decane

• ChemBase ID: 710667
• Molecular Formular: C17H24N2O2S
• Molecular Mass: 320.44966
• Monoisotopic Mass: 320.15584902
• SMILES: c1(sc(cc1)C1NCCC1)C(=O)N1CCC2(OCCC2)CC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C17H24N2O2S/c20-16(15-5-4-14(22-15)13-3-1-9-18-13)19-10-7-17(8-11-19)6-2-12-21-17/h4-5,13,18H,1-3,6-12H2
• InChIKey: LEHVALUARUCYCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]-1-oxa-8-azaspiro[4.5]decane
• IUPAC Traditional name: 8-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]-1-oxa-8-azaspiro[4.5]decane
• Synonyms: 8-{[5-(2-pyrrolidinyl)-2-thienyl]carbonyl}-1-oxa-8-azaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5321442
• LogD (pH = 7.4): -0.3898755
• Log P: 1.6312246
• Molar Refractivity: 87.9691 cm^3
• Polarizability: 33.97414 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.93
• LOG S: -2.33
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2