ethyl 4-[4-oxo-2-(propan-2-yl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]piperidine-1-carboxylate

• ChemBase ID: 860913
• Molecular Formular: C18H30N4O3
• Molecular Mass: 350.4558
• Monoisotopic Mass: 350.23179084
• SMILES: N1=C(NC(=O)C21CCN(C1CCN(C(=O)OCC)CC1)CC2)C(C)C
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCC2(CC1)N=C(NC2=O)C(C)C
• InChI: InChI=1S/C18H30N4O3/c1-4-25-17(24)22-9-5-14(6-10-22)21-11-7-18(8-12-21)16(23)19-15(20-18)13(2)3/h13-14H,4-12H2,1-3H3,(H,19,20,23)
• InChIKey: DESABDNYXWYQMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[4-oxo-2-(propan-2-yl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-{2-isopropyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl}piperidine-1-carboxylate
• Synonyms: ethyl 4-(2-isopropyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)piperidine-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.189704
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.618777
• LogD (pH = 7.4): -1.0556355
• Log P: 0.62426156
• Molar Refractivity: 95.2133 cm^3
• Polarizability: 37.08911 Å^3
• Polar Surface Area: 74.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.92
• LOG S: -2.28
• Polar Surface Area: 74.24 Å^2
• Rotatable Bonds: 4