methyl 3-[4-({1-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl}methyl)-1H-pyrazol-1-yl]propanoate

• ChemBase ID: 627568
• Molecular Formular: C17H25N5O4
• Molecular Mass: 363.4115
• Monoisotopic Mass: 363.19065431
• SMILES: N1C(=O)N(C2(C1=O)CCN(Cc1cn(nc1)CCC(=O)OC)CC2)CC
• Canonical SMILES: CCN1C(=O)NC(=O)C21CCN(CC2)Cc1cnn(c1)CCC(=O)OC
• InChI: InChI=1S/C17H25N5O4/c1-3-22-16(25)19-15(24)17(22)5-8-20(9-6-17)11-13-10-18-21(12-13)7-4-14(23)26-2/h10,12H,3-9,11H2,1-2H3,(H,19,24,25)
• InChIKey: WUQKOMVBZYNORD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[4-({1-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl}methyl)-1H-pyrazol-1-yl]propanoate
• IUPAC Traditional name: methyl 3-[4-({1-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl}methyl)pyrazol-1-yl]propanoate
• Synonyms: methyl 3-{4-[(1-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]dec-8-yl)methyl]-1H-pyrazol-1-yl}propanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.460938
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.121764
• LogD (pH = 7.4): -1.3537238
• Log P: -0.6015599
• Molar Refractivity: 105.2514 cm^3
• Polarizability: 36.26065 Å^3
• Polar Surface Area: 96.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.07
• LOG S: -3.1
• Polar Surface Area: 96.77 Å^2
• Rotatable Bonds: 7