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

• ChemBase ID: 472255
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: n1c(noc1Cc1ccccc1)CNC1CCC2(CC1)CCNCC2
• Canonical SMILES: N1CCC2(CC1)CCC(CC2)NCc1noc(n1)Cc1ccccc1
• InChI: InChI=1S/C20H28N4O/c1-2-4-16(5-3-1)14-19-23-18(24-25-19)15-22-17-6-8-20(9-7-17)10-12-21-13-11-20/h1-5,17,21-22H,6-15H2
• InChIKey: NWWMHMMHDMXLIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2552402
• LogD (pH = 7.4): -0.102377206
• Log P: 2.9983785
• Molar Refractivity: 99.8635 cm^3
• Polarizability: 38.64178 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.72
• LOG S: -3.0
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 5