1-(benzyloxy)-8-[2-(thiophen-2-yl)acetyl]-1,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 412642
• Molecular Formular: C21H24N2O3S
• Molecular Mass: 384.49186
• Monoisotopic Mass: 384.15076364
• SMILES: N1(C2(CCN(C(=O)Cc3sccc3)CC2)CCC1=O)OCc1ccccc1
• Canonical SMILES: O=C1CCC2(N1OCc1ccccc1)CCN(CC2)C(=O)Cc1cccs1
• InChI: InChI=1S/C21H24N2O3S/c24-19-8-9-21(23(19)26-16-17-5-2-1-3-6-17)10-12-22(13-11-21)20(25)15-18-7-4-14-27-18/h1-7,14H,8-13,15-16H2
• InChIKey: OHASTYVJUJHCGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzyloxy)-8-[2-(thiophen-2-yl)acetyl]-1,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 1-(benzyloxy)-8-[2-(thiophen-2-yl)acetyl]-1,8-diazaspiro[4.5]decan-2-one
• Synonyms: 1-(benzyloxy)-8-(2-thienylacetyl)-1,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.444333
• LogD (pH = 7.4): 2.444333
• Log P: 2.444333
• Molar Refractivity: 104.3411 cm^3
• Polarizability: 40.491577 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.37
• LOG S: -4.03
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5