3-{[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl}-3,9-diazaspiro[5.5]undecane

• ChemBase ID: 849705
• Molecular Formular: C17H24N4S
• Molecular Mass: 316.46426
• Monoisotopic Mass: 316.17216779
• SMILES: c1(c2[nH]ncc2)sc(cc1)CN1CCC2(CC1)CCNCC2
• Canonical SMILES: N1CCC2(CC1)CCN(CC2)Cc1ccc(s1)c1ccn[nH]1
• InChI: InChI=1S/C17H24N4S/c1-2-16(15-3-8-19-20-15)22-14(1)13-21-11-6-17(7-12-21)4-9-18-10-5-17/h1-3,8,18H,4-7,9-13H2,(H,19,20)
• InChIKey: RNDWAERWYSRTDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl}-3,9-diazaspiro[5.5]undecane
• IUPAC Traditional name: 3-{[5-(2H-pyrazol-3-yl)thiophen-2-yl]methyl}-3,9-diazaspiro[5.5]undecane
• Synonyms: 3-{[5-(1H-pyrazol-5-yl)-2-thienyl]methyl}-3,9-diazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.992618
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.6044006
• LogD (pH = 7.4): -2.7864618
• Log P: 1.1576041
• Molar Refractivity: 92.3717 cm^3
• Polarizability: 36.76667 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: 2.21
• LOG S: -2.39
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 3