methyl 8-[(2,3-dimethoxyphenyl)methyl]-2-oxo-1-propoxy-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase ID: 330298
• Molecular Formular: C22H32N2O6
• Molecular Mass: 420.49928
• Monoisotopic Mass: 420.22603675
• SMILES: C12(C(CC(=O)N1OCCC)C(=O)OC)CCN(Cc1c(c(OC)ccc1)OC)CC2
• Canonical SMILES: CCCON1C(=O)CC(C21CCN(CC2)Cc1cccc(c1OC)OC)C(=O)OC
• InChI: InChI=1S/C22H32N2O6/c1-5-13-30-24-19(25)14-17(21(26)29-4)22(24)9-11-23(12-10-22)15-16-7-6-8-18(27-2)20(16)28-3/h6-8,17H,5,9-15H2,1-4H3
• InChIKey: STYJQNOMCYIPDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 8-[(2,3-dimethoxyphenyl)methyl]-2-oxo-1-propoxy-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC Traditional name: methyl 8-[(2,3-dimethoxyphenyl)methyl]-2-oxo-1-propoxy-1,8-diazaspiro[4.5]decane-4-carboxylate
• Synonyms: methyl 8-(2,3-dimethoxybenzyl)-2-oxo-1-propoxy-1,8-diazaspiro[4.5]decane-4-carboxylate

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 77.54 Å^2
• Rotatable Bonds: 9
• H Acceptors: 7
• H Donor: 0
• Log P: 1.97
• LOG S: -3.95

JChem

• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 18.86861
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.7059394
• LogD (pH = 7.4): 1.021907
• Log P: 1.5587515
• Molar Refractivity: 111.5121 cm^3
• Polarizability: 43.920547 Å^3
• Polar Surface Area: 77.54 Å^2