methyl 8-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-1-ethoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase ID: 771168
• Molecular Formular: C22H28N2O7
• Molecular Mass: 432.46692
• Monoisotopic Mass: 432.18965125
• SMILES: C12(C(CC(=O)N1OCC)C(=O)OC)CCN(C(=O)CCc1cc3c(OCO3)cc1)CC2
• Canonical SMILES: CCON1C(=O)CC(C21CCN(CC2)C(=O)CCc1ccc2c(c1)OCO2)C(=O)OC
• InChI: InChI=1S/C22H28N2O7/c1-3-31-24-20(26)13-16(21(27)28-2)22(24)8-10-23(11-9-22)19(25)7-5-15-4-6-17-18(12-15)30-14-29-17/h4,6,12,16H,3,5,7-11,13-14H2,1-2H3
• InChIKey: FAPDYNLPQYSGGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 8-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-1-ethoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC Traditional name: methyl 8-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-1-ethoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• Synonyms: methyl 8-[3-(1,3-benzodioxol-5-yl)propanoyl]-1-ethoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.86916
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.7561347
• LogD (pH = 7.4): 0.7561348
• Log P: 0.7561348
• Molar Refractivity: 108.8101 cm^3
• Polarizability: 42.946045 Å^3
• Polar Surface Area: 94.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.96
• LOG S: -4.03
• Polar Surface Area: 94.61 Å^2
• Rotatable Bonds: 7