3-{2-cyclopropyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}propanoic acid

• ChemBase ID: 820503
• Molecular Formular: C21H30N2O2
• Molecular Mass: 342.4751
• Monoisotopic Mass: 342.23072821
• SMILES: N1(C2CC2)CC(CC2(C1)CCN(CCC(=O)O)CC2)c1ccccc1
• Canonical SMILES: OC(=O)CCN1CCC2(CC1)CN(CC(C2)c1ccccc1)C1CC1
• InChI: InChI=1S/C21H30N2O2/c24-20(25)8-11-22-12-9-21(10-13-22)14-18(17-4-2-1-3-5-17)15-23(16-21)19-6-7-19/h1-5,18-19H,6-16H2,(H,24,25)
• InChIKey: QAEMIWYRZTUKHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-cyclopropyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}propanoic acid
• IUPAC Traditional name: 3-{2-cyclopropyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}propanoic acid
• Synonyms: 3-(2-cyclopropyl-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4893484
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.2464497
• LogD (pH = 7.4): -1.666928
• Log P: -0.27718836
• Molar Refractivity: 100.0865 cm^3
• Polarizability: 39.25429 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.33
• LOG S: -6.61
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5