N-{[5-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-3-azaspiro[5.5]undecan-9-amine

• ChemBase ID: 632614
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: n1c(onc1CNC1CCC2(CC1)CCNCC2)c1cc2c(OCO2)cc1
• Canonical SMILES: N1CCC2(CC1)CCC(CC2)NCc1noc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H26N4O3/c1-2-16-17(26-13-25-16)11-14(1)19-23-18(24-27-19)12-22-15-3-5-20(6-4-15)7-9-21-10-8-20/h1-2,11,15,21-22H,3-10,12-13H2
• InChIKey: ZJJPLQUEFYVYKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-3-azaspiro[5.5]undecan-9-amine
• IUPAC Traditional name: N-{[5-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-3-azaspiro[5.5]undecan-9-amine
• Synonyms: N-{[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-3-azaspiro[5.5]undecan-9-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.8741813
• LogD (pH = 7.4): -0.59933335
• Log P: 2.7226996
• Molar Refractivity: 111.5694 cm^3
• Polarizability: 40.033966 Å^3
• Polar Surface Area: 81.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.55
• LOG S: -3.07
• Polar Surface Area: 81.44 Å^2
• Rotatable Bonds: 4