7-[(3-methoxyphenyl)methyl]-2-(2-methylfuran-3-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase ID: 561191
• Molecular Formular: C22H28N2O3
• Molecular Mass: 368.46932
• Monoisotopic Mass: 368.20999277
• SMILES: c1(C(=O)N2CC3(CN(Cc4cc(OC)ccc4)CCC3)CC2)c(occ1)C
• Canonical SMILES: COc1cccc(c1)CN1CCCC2(C1)CCN(C2)C(=O)c1ccoc1C
• InChI: InChI=1S/C22H28N2O3/c1-17-20(7-12-27-17)21(25)24-11-9-22(16-24)8-4-10-23(15-22)14-18-5-3-6-19(13-18)26-2/h3,5-7,12-13H,4,8-11,14-16H2,1-2H3
• InChIKey: ZWGSUVQVUGYAFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(3-methoxyphenyl)methyl]-2-(2-methylfuran-3-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-[(3-methoxyphenyl)methyl]-2-(2-methylfuran-3-carbonyl)-2,7-diazaspiro[4.5]decane
• Synonyms: 7-(3-methoxybenzyl)-2-(2-methyl-3-furoyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.14777692
• LogD (pH = 7.4): 1.603874
• Log P: 2.7256293
• Molar Refractivity: 106.4503 cm^3
• Polarizability: 40.546185 Å^3
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.12
• LOG S: -3.35
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 3