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

• ChemBase ID: 612546
• Molecular Formular: C19H27N5O
• Molecular Mass: 341.45058
• Monoisotopic Mass: 341.22156051
• SMILES: n1c(noc1CN(C1CCC2(CC1)CCNCC2)C)c1cnccc1
• Canonical SMILES: CN(C1CCC2(CC1)CCNCC2)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C19H27N5O/c1-24(16-4-6-19(7-5-16)8-11-20-12-9-19)14-17-22-18(23-25-17)15-3-2-10-21-13-15/h2-3,10,13,16,20H,4-9,11-12,14H2,1H3
• InChIKey: BIVYVJOYVLOEGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.826305
• LogD (pH = 7.4): -1.4706205
• Log P: 2.2097895
• Molar Refractivity: 109.0661 cm^3
• Polarizability: 38.515594 Å^3
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.87
• LOG S: -3.13
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 4