2-benzyl-8-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-2,8-diazaspiro[5.5]undecane

• ChemBase ID: 589138
• Molecular Formular: C23H33N5
• Molecular Mass: 379.54162
• Monoisotopic Mass: 379.27359608
• SMILES: n1n2c(cc1CN1CC3(CN(Cc4ccccc4)CCC3)CCC1)CNCC2
• Canonical SMILES: c1ccc(cc1)CN1CCCC2(C1)CCCN(C2)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C23H33N5/c1-2-6-20(7-3-1)16-26-11-4-8-23(18-26)9-5-12-27(19-23)17-21-14-22-15-24-10-13-28(22)25-21/h1-3,6-7,14,24H,4-5,8-13,15-19H2
• InChIKey: KEBGPFUBILNBDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-8-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-2,8-diazaspiro[5.5]undecane
• IUPAC Traditional name: 2-benzyl-8-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-2,8-diazaspiro[5.5]undecane
• Synonyms: 2-benzyl-8-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-2,8-diazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.5692313
• LogD (pH = 7.4): -0.14160421
• Log P: 2.4476237
• Molar Refractivity: 126.1336 cm^3
• Polarizability: 44.84608 Å^3
• Polar Surface Area: 36.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.59
• LOG S: -2.32
• Polar Surface Area: 36.33 Å^2
• Rotatable Bonds: 4