2-(2-methoxyethyl)-8-[3-(thiophen-3-yl)-1H-pyrazole-5-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 633859
• Molecular Formular: C20H26N4O3S
• Molecular Mass: 402.51044
• Monoisotopic Mass: 402.17256171
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CCOC)CCC2)cc(n[nH]1)c1cscc1
• Canonical SMILES: COCCN1CC2(CCCN(C2)C(=O)c2[nH]nc(c2)c2cscc2)CCC1=O
• InChI: InChI=1S/C20H26N4O3S/c1-27-9-8-23-13-20(6-3-18(23)25)5-2-7-24(14-20)19(26)17-11-16(21-22-17)15-4-10-28-12-15/h4,10-12H,2-3,5-9,13-14H2,1H3,(H,21,22)
• InChIKey: WBZXPIOITNOLPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyethyl)-8-[3-(thiophen-3-yl)-1H-pyrazole-5-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(2-methoxyethyl)-8-[5-(thiophen-3-yl)-2H-pyrazole-3-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(2-methoxyethyl)-8-{[3-(3-thienyl)-1H-pyrazol-5-yl]carbonyl}-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.241184
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3023264
• LogD (pH = 7.4): 1.2963535
• Log P: 1.3024163
• Molar Refractivity: 108.4163 cm^3
• Polarizability: 42.15112 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: 0.26
• LOG S: -3.67
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 5