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

• ChemBase ID: 628271
• Molecular Formular: C16H21N5O3
• Molecular Mass: 331.36964
• Monoisotopic Mass: 331.16443956
• SMILES: c1(nc(on1)CNC1CC2(OCC1)CCOCC2)c1ncccn1
• Canonical SMILES: O1CCC2(CC1)OCCC(C2)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C16H21N5O3/c1-5-17-14(18-6-1)15-20-13(24-21-15)11-19-12-2-7-23-16(10-12)3-8-22-9-4-16/h1,5-6,12,19H,2-4,7-11H2
• InChIKey: DTIKFBUWNROWJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.9225901
• LogD (pH = 7.4): -0.22606006
• Log P: 0.24585798
• Molar Refractivity: 108.44 cm^3
• Polarizability: 33.215546 Å^3
• Polar Surface Area: 95.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.08
• LOG S: -1.6
• Polar Surface Area: 95.19 Å^2
• Rotatable Bonds: 4