N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase ID: 418252
• Molecular Formular: C16H21N7O2
• Molecular Mass: 343.38364
• Monoisotopic Mass: 343.17567295
• SMILES: c1(nc(on1)CNC(=O)C1NCC2(C1)CCNCC2)c1ncccn1
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C16H21N7O2/c24-15(11-8-16(10-21-11)2-6-17-7-3-16)20-9-12-22-14(23-25-12)13-18-4-1-5-19-13/h1,4-5,11,17,21H,2-3,6-10H2,(H,20,24)
• InChIKey: PIGQMWFFSNGLAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC Traditional name: N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• Synonyms: N-{[3-(2-pyrimidinyl)-1,2,4-oxadiazol-5-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.391153
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -6.9051723
• LogD (pH = 7.4): -5.4284263
• Log P: -0.22446744
• Molar Refractivity: 111.7891 cm^3
• Polarizability: 34.55972 Å^3
• Polar Surface Area: 117.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 3
• Log P: -1.2
• LOG S: -1.99
• Polar Surface Area: 117.86 Å^2
• Rotatable Bonds: 4