2-oxo-N-[1-(thiophen-2-ylmethyl)-1H-pyrazol-5-yl]-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide

• ChemBase ID: 745209
• Molecular Formular: C17H21N5O3S
• Molecular Mass: 375.44534
• Monoisotopic Mass: 375.13651056
• SMILES: c1(NC(=O)N2CCC3(OC(=O)NC3)CCC2)n(ncc1)Cc1sccc1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)Nc1ccnn1Cc1cccs1
• InChI: InChI=1S/C17H21N5O3S/c23-15(20-14-4-7-19-22(14)11-13-3-1-10-26-13)21-8-2-5-17(6-9-21)12-18-16(24)25-17/h1,3-4,7,10H,2,5-6,8-9,11-12H2,(H,18,24)(H,20,23)
• InChIKey: LFJSQLKJCIDKFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-N-[1-(thiophen-2-ylmethyl)-1H-pyrazol-5-yl]-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide
• IUPAC Traditional name: 2-oxo-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide
• Synonyms: 2-oxo-N-[1-(2-thienylmethyl)-1H-pyrazol-5-yl]-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.484413
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3981309
• LogD (pH = 7.4): 1.3981863
• Log P: 1.3981903
• Molar Refractivity: 108.0647 cm^3
• Polarizability: 36.61056 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.22
• LOG S: -2.98
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 3