3-cyclopropanecarbonyl-9-[4-(pyridin-2-yl)piperazin-1-yl]-3-azaspiro[5.5]undecane

• ChemBase ID: 425586
• Molecular Formular: C23H34N4O
• Molecular Mass: 382.54226
• Monoisotopic Mass: 382.27326173
• SMILES: C(=O)(N1CCC2(CC1)CCC(N1CCN(c3ncccc3)CC1)CC2)C1CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(CC2)N1CCN(CC1)c1ccccn1)C1CC1
• InChI: InChI=1S/C23H34N4O/c28-22(19-4-5-19)27-13-10-23(11-14-27)8-6-20(7-9-23)25-15-17-26(18-16-25)21-3-1-2-12-24-21/h1-3,12,19-20H,4-11,13-18H2
• InChIKey: CWLOGIAYWUGYRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropanecarbonyl-9-[4-(pyridin-2-yl)piperazin-1-yl]-3-azaspiro[5.5]undecane
• IUPAC Traditional name: 3-cyclopropanecarbonyl-9-[4-(pyridin-2-yl)piperazin-1-yl]-3-azaspiro[5.5]undecane
• Synonyms: 3-(cyclopropylcarbonyl)-9-(4-pyridin-2-ylpiperazin-1-yl)-3-azaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.20966923
• LogD (pH = 7.4): 1.6731492
• Log P: 2.9413254
• Molar Refractivity: 112.9265 cm^3
• Polarizability: 43.538975 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.73
• LOG S: -4.32
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 3