methyl 4-{[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]methyl}benzoate

• ChemBase ID: 832624
• Molecular Formular: C22H30N2O3
• Molecular Mass: 370.4852
• Monoisotopic Mass: 370.22564283
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(Cc2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCC2(C1)CCCN(C2=O)CC1CCC1
• InChI: InChI=1S/C22H30N2O3/c1-27-20(25)19-8-6-18(7-9-19)14-23-13-11-22(16-23)10-3-12-24(21(22)26)15-17-4-2-5-17/h6-9,17H,2-5,10-16H2,1H3
• InChIKey: LSXSODXRWQQRRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]methyl}benzoate
• IUPAC Traditional name: methyl 4-{[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]methyl}benzoate
• Synonyms: methyl 4-{[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]methyl}benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.23145096
• LogD (pH = 7.4): 1.1945124
• Log P: 3.0951746
• Molar Refractivity: 105.7819 cm^3
• Polarizability: 41.073376 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.35
• LOG S: -3.65
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5