methyl 9-(piperidin-1-yl)-3-azaspiro[5.5]undecane-3-carboxylate

• ChemBase ID: 399061
• Molecular Formular: C17H30N2O2
• Molecular Mass: 294.4323
• Monoisotopic Mass: 294.23072821
• SMILES: N1(C(=O)OC)CCC2(CC1)CCC(N1CCCCC1)CC2
• Canonical SMILES: COC(=O)N1CCC2(CC1)CCC(CC2)N1CCCCC1
• InChI: InChI=1S/C17H30N2O2/c1-21-16(20)19-13-9-17(10-14-19)7-5-15(6-8-17)18-11-3-2-4-12-18/h15H,2-14H2,1H3
• InChIKey: KLLPIFMULKMXBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 9-(piperidin-1-yl)-3-azaspiro[5.5]undecane-3-carboxylate
• IUPAC Traditional name: methyl 9-(piperidin-1-yl)-3-azaspiro[5.5]undecane-3-carboxylate
• Synonyms: methyl 9-piperidin-1-yl-3-azaspiro[5.5]undecane-3-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.96253586
• LogD (pH = 7.4): -0.26458836
• Log P: 2.5161614
• Molar Refractivity: 84.5877 cm^3
• Polarizability: 33.28011 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.91
• LOG S: -2.83
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 2