9-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 573725
• Molecular Formular: C21H30N2O5
• Molecular Mass: 390.4733
• Monoisotopic Mass: 390.21547207
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc(=O)c(co1)OC)CC2)CC1OCCC1
• Canonical SMILES: COc1coc(cc1=O)CN1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1
• InChI: InChI=1S/C21H30N2O5/c1-26-19-14-28-17(11-18(19)24)12-22-8-6-21(7-9-22)5-4-20(25)23(15-21)13-16-3-2-10-27-16/h11,14,16H,2-10,12-13,15H2,1H3
• InChIKey: LZLBNQBPUVNBAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[(5-methoxy-4-oxopyran-2-yl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.9639717
• LogD (pH = 7.4): 0.4537252
• Log P: 0.62422425
• Molar Refractivity: 107.1605 cm^3
• Polarizability: 40.929256 Å^3
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.55
• LOG S: -2.52
• Polar Surface Area: 72.22 Å^2
• Rotatable Bonds: 5