2-(3-oxo-9-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-2-yl)propanoic acid

• ChemBase ID: 547977
• Molecular Formular: C18H28N4O4
• Molecular Mass: 364.43932
• Monoisotopic Mass: 364.2110554
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1nc(no1)C(C)C)CC2)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(N1CC2(CCN(CC2)Cc2onc(n2)C(C)C)CCC1=O)C
• InChI: InChI=1S/C18H28N4O4/c1-12(2)16-19-14(26-20-16)10-21-8-6-18(7-9-21)5-4-15(23)22(11-18)13(3)17(24)25/h12-13H,4-11H2,1-3H3,(H,24,25)
• InChIKey: VPKNZNOVBXKVOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-oxo-9-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-2-yl)propanoic acid
• IUPAC Traditional name: 2-{9-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}propanoic acid
• Synonyms: 2-{9-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undec-2-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5095918
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2413572
• LogD (pH = 7.4): -1.5942142
• Log P: -1.242498
• Molar Refractivity: 96.1102 cm^3
• Polarizability: 36.700527 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.08
• LOG S: -2.78
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 5