2-[2-(2H-1,3-benzodioxol-5-yloxy)acetyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 857130
• Molecular Formular: C17H20N2O5
• Molecular Mass: 332.3511
• Monoisotopic Mass: 332.13722175
• SMILES: C12(C(=O)NCCC2)CN(C(=O)COc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCNC2=O)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H20N2O5/c20-15(9-22-12-2-3-13-14(8-12)24-11-23-13)19-7-5-17(10-19)4-1-6-18-16(17)21/h2-3,8H,1,4-7,9-11H2,(H,18,21)
• InChIKey: ZJYGVVVYSIHXRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2H-1,3-benzodioxol-5-yloxy)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-[2-(2H-1,3-benzodioxol-5-yloxy)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-[(1,3-benzodioxol-5-yloxy)acetyl]-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.883083
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.28543374
• LogD (pH = 7.4): 0.28543368
• Log P: 0.28543383
• Molar Refractivity: 83.7045 cm^3
• Polarizability: 32.92681 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.05
• LOG S: -2.89
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 3