propan-2-yl 2-[2-(1H-imidazol-4-yl)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate

• ChemBase ID: 569399
• Molecular Formular: C18H28N4O3
• Molecular Mass: 348.43992
• Monoisotopic Mass: 348.21614078
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CCc2nc[nH]c2)CC1)OC(C)C
• Canonical SMILES: CC(OC(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1nc[nH]c1)C
• InChI: InChI=1S/C18H28N4O3/c1-14(2)25-17(24)21-9-6-18(7-10-21)5-3-16(23)22(12-18)8-4-15-11-19-13-20-15/h11,13-14H,3-10,12H2,1-2H3,(H,19,20)
• InChIKey: LJJXQYDPCWSRNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-[2-(1H-imidazol-4-yl)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate
• IUPAC Traditional name: isopropyl 2-[2-(1H-imidazol-4-yl)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate
• Synonyms: isopropyl 2-[2-(1H-imidazol-4-yl)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.101818
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.17025171
• LogD (pH = 7.4): 0.5667631
• Log P: 0.618769
• Molar Refractivity: 93.957 cm^3
• Polarizability: 36.453827 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.72
• LOG S: -2.36
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 5