3-(2H-1,3-benzodioxol-5-yl)-N-{1,9-dioxaspiro[5.5]undecan-4-yl}propanamide

• ChemBase ID: 620087
• Molecular Formular: C19H25NO5
• Molecular Mass: 347.4055
• Monoisotopic Mass: 347.17327291
• SMILES: c12c(OCO1)ccc(c2)CCC(=O)NC1CC2(OCC1)CCOCC2
• Canonical SMILES: O=C(NC1CCOC2(C1)CCOCC2)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H25NO5/c21-18(4-2-14-1-3-16-17(11-14)24-13-23-16)20-15-5-8-25-19(12-15)6-9-22-10-7-19/h1,3,11,15H,2,4-10,12-13H2,(H,20,21)
• InChIKey: VSLOXZJMOMYMAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-N-{1,9-dioxaspiro[5.5]undecan-4-yl}propanamide
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-N-{1,9-dioxaspiro[5.5]undecan-4-yl}propanamide
• Synonyms: 3-(1,3-benzodioxol-5-yl)-N-1,9-dioxaspiro[5.5]undec-4-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.257407
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9416705
• LogD (pH = 7.4): 0.9416706
• Log P: 0.9416706
• Molar Refractivity: 91.293 cm^3
• Polarizability: 36.06072 Å^3
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.45
• LOG S: -2.97
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 4