1-[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-2-yl]-4-(thiophen-2-yl)butan-1-one

• ChemBase ID: 533408
• Molecular Formular: C25H34N2OS
• Molecular Mass: 410.61526
• Monoisotopic Mass: 410.23918472
• SMILES: N1(C(=O)CCCc2sccc2)CC2(CN(CCCc3ccccc3)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)CCCc1ccccc1)CCCc1cccs1
• InChI: InChI=1S/C25H34N2OS/c28-24(13-4-11-23-12-6-19-29-23)27-18-15-25(21-27)14-7-17-26(20-25)16-5-10-22-8-2-1-3-9-22/h1-3,6,8-9,12,19H,4-5,7,10-11,13-18,20-21H2
• InChIKey: DOYRHXGEOVEAJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-2-yl]-4-(thiophen-2-yl)butan-1-one
• IUPAC Traditional name: 1-[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-2-yl]-4-(thiophen-2-yl)butan-1-one
• Synonyms: 7-(3-phenylpropyl)-2-[4-(2-thienyl)butanoyl]-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6905413
• LogD (pH = 7.4): 3.0231721
• Log P: 5.0589075
• Molar Refractivity: 121.9773 cm^3
• Polarizability: 47.408287 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.46
• LOG S: -5.39
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 8