9-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-3-azaspiro[5.5]undecane

• ChemBase ID: 609033
• Molecular Formular: C19H35N3O
• Molecular Mass: 321.5007
• Monoisotopic Mass: 321.27801276
• SMILES: N1(C2CCC3(CC2)CCNCC3)CCN(CC2OCCC2)CC1
• Canonical SMILES: N1CCC2(CC1)CCC(CC2)N1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C19H35N3O/c1-2-18(23-15-1)16-21-11-13-22(14-12-21)17-3-5-19(6-4-17)7-9-20-10-8-19/h17-18,20H,1-16H2
• InChIKey: IFESXRSJPUCESQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-3-azaspiro[5.5]undecane
• IUPAC Traditional name: 9-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-3-azaspiro[5.5]undecane
• Synonyms: 9-[4-(tetrahydrofuran-2-ylmethyl)piperazin-1-yl]-3-azaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.7348475
• LogD (pH = 7.4): -2.6699388
• Log P: 1.7022706
• Molar Refractivity: 95.561 cm^3
• Polarizability: 38.091038 Å^3
• Polar Surface Area: 27.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.08
• LOG S: -1.46
• Polar Surface Area: 27.74 Å^2
• Rotatable Bonds: 3