6-{8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl}pyridine-2-carboxylic acid

• ChemBase ID: 511978
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: n1c(N2CC3(CN(Cc4ccccc4)CCC3)CCC2)cccc1C(=O)O
• Canonical SMILES: OC(=O)c1cccc(n1)N1CCCC2(C1)CCCN(C2)Cc1ccccc1
• InChI: InChI=1S/C22H27N3O2/c26-21(27)19-9-4-10-20(23-19)25-14-6-12-22(17-25)11-5-13-24(16-22)15-18-7-2-1-3-8-18/h1-4,7-10H,5-6,11-17H2,(H,26,27)
• InChIKey: IIWIGLBZHVMLAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl}pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-{8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl}pyridine-2-carboxylic acid
• Synonyms: 6-(8-benzyl-2,8-diazaspiro[5.5]undec-2-yl)-2-pyridinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.6701213
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.35522914
• LogD (pH = 7.4): 1.4171698
• Log P: 1.4522692
• Molar Refractivity: 107.5226 cm^3
• Polarizability: 40.977993 Å^3
• Polar Surface Area: 56.67 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: 2.98
• LOG S: -4.41
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4