7-{[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl}-2,7-diazaspiro[4.5]decane

• ChemBase ID: 575616
• Molecular Formular: C16H22N4S
• Molecular Mass: 302.43768
• Monoisotopic Mass: 302.15651772
• SMILES: c1(c2[nH]ncc2)sc(cc1)CN1CC2(CNCC2)CCC1
• Canonical SMILES: C1CN(Cc2ccc(s2)c2ccn[nH]2)CC2(C1)CNCC2
• InChI: InChI=1S/C16H22N4S/c1-5-16(6-8-17-11-16)12-20(9-1)10-13-2-3-15(21-13)14-4-7-18-19-14/h2-4,7,17H,1,5-6,8-12H2,(H,18,19)
• InChIKey: HUGDWGSPSMXGBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl}-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-{[5-(2H-pyrazol-3-yl)thiophen-2-yl]methyl}-2,7-diazaspiro[4.5]decane
• Synonyms: 7-{[5-(1H-pyrazol-5-yl)-2-thienyl]methyl}-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.068221
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.732306
• LogD (pH = 7.4): -1.8693062
• Log P: 0.6267677
• Molar Refractivity: 87.4627 cm^3
• Polarizability: 34.92163 Å^3
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.95
• LOG S: -2.06
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 3