1-{5-[7-(2-phenylethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase ID: 601491
• Molecular Formular: C23H28N2O2S
• Molecular Mass: 396.54562
• Monoisotopic Mass: 396.18714915
• SMILES: c1(sc(cc1)C(=O)C)C(=O)N1CC2(CN(CCc3ccccc3)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)CCc1ccccc1)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C23H28N2O2S/c1-18(26)20-8-9-21(28-20)22(27)25-15-12-23(17-25)11-5-13-24(16-23)14-10-19-6-3-2-4-7-19/h2-4,6-9H,5,10-17H2,1H3
• InChIKey: QXXLDKYLYXYEMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[7-(2-phenylethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC Traditional name: 1-{5-[7-(2-phenylethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]thiophen-2-yl}ethanone
• Synonyms: 1-(5-{[7-(2-phenylethyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}-2-thienyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.686765
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.60330856
• LogD (pH = 7.4): 2.362592
• Log P: 3.4351232
• Molar Refractivity: 114.1558 cm^3
• Polarizability: 43.581715 Å^3
• Polar Surface Area: 40.62 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: 3.13
• LOG S: -4.1
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5