2-[5-(methoxymethyl)thiophene-2-carbonyl]-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decane

• ChemBase ID: 320965
• Molecular Formular: C23H30N2O2S
• Molecular Mass: 398.5615
• Monoisotopic Mass: 398.20279921
• SMILES: N1(C(=O)c2sc(cc2)COC)CC2(CN(CCc3ccccc3)CCC2)CC1
• Canonical SMILES: COCc1ccc(s1)C(=O)N1CCC2(C1)CCCN(C2)CCc1ccccc1
• InChI: InChI=1S/C23H30N2O2S/c1-27-16-20-8-9-21(28-20)22(26)25-15-12-23(18-25)11-5-13-24(17-23)14-10-19-6-3-2-4-7-19/h2-4,6-9H,5,10-18H2,1H3
• InChIKey: YSTGCMKGEHYLSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(methoxymethyl)thiophene-2-carbonyl]-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 2-[5-(methoxymethyl)thiophene-2-carbonyl]-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decane
• Synonyms: 2-{[5-(methoxymethyl)-2-thienyl]carbonyl}-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.48459098
• LogD (pH = 7.4): 2.0027094
• Log P: 3.7532525
• Molar Refractivity: 115.3201 cm^3
• Polarizability: 44.203 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.26
• LOG S: -4.23
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5