2-(2H-1,3-benzodioxole-5-carbonyl)-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 321109
• Molecular Formular: C21H26N2O4
• Molecular Mass: 370.44214
• Monoisotopic Mass: 370.18925732
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(C(=O)c2cc3c(OCO3)cc2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1ccc2c(c1)OCO2)CC1CCC1
• InChI: InChI=1S/C21H26N2O4/c24-19(16-5-6-17-18(11-16)27-14-26-17)23-10-8-21(13-23)7-2-9-22(20(21)25)12-15-3-1-4-15/h5-6,11,15H,1-4,7-10,12-14H2
• InChIKey: IEHSTYIXPBBORP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Donor: 0
• LogD (pH = 5.5): 2.0715253
• LogD (pH = 7.4): 2.0715268
• Log P: 2.0715268
• Molar Refractivity: 99.8526 cm^3
• Polarizability: 38.617374 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 0
• Log P: 1.95
• LOG S: -3.09
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4