benzyl 7-(oxan-4-yl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxylate

• ChemBase ID: 744978
• Molecular Formular: C21H28N2O4
• Molecular Mass: 372.45802
• Monoisotopic Mass: 372.20490739
• SMILES: C12(C(=O)N(C3CCOCC3)CCC2)CN(C(=O)OCc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C1CCOCC1)OCc1ccccc1
• InChI: InChI=1S/C21H28N2O4/c24-19-21(9-4-11-23(19)18-7-13-26-14-8-18)10-12-22(16-21)20(25)27-15-17-5-2-1-3-6-17/h1-3,5-6,18H,4,7-16H2
• InChIKey: LYBOKHZYGDFYHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 7-(oxan-4-yl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxylate
• IUPAC Traditional name: benzyl 7-(oxan-4-yl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxylate
• Synonyms: benzyl 6-oxo-7-(tetrahydro-2H-pyran-4-yl)-2,7-diazaspiro[4.5]decane-2-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6739212
• LogD (pH = 7.4): 1.6739231
• Log P: 1.6739233
• Molar Refractivity: 101.5839 cm^3
• Polarizability: 39.58055 Å^3
• Polar Surface Area: 59.08 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: 1.9
• LOG S: -3.54
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 4