3-{8-benzyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}propanoic acid

• ChemBase ID: 557392
• Molecular Formular: C19H26N2O3
• Molecular Mass: 330.42134
• Monoisotopic Mass: 330.1943427
• SMILES: N1(C(=O)CCC2(C1)CN(CCC(=O)O)CCC2)Cc1ccccc1
• Canonical SMILES: OC(=O)CCN1CCCC2(C1)CCC(=O)N(C2)Cc1ccccc1
• InChI: InChI=1S/C19H26N2O3/c22-17-7-10-19(9-4-11-20(14-19)12-8-18(23)24)15-21(17)13-16-5-2-1-3-6-16/h1-3,5-6H,4,7-15H2,(H,23,24)
• InChIKey: WCNZEUQUOGWXHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{8-benzyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}propanoic acid
• IUPAC Traditional name: 3-{8-benzyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}propanoic acid
• Synonyms: 3-(8-benzyl-9-oxo-2,8-diazaspiro[5.5]undec-2-yl)propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.630257
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0641853
• LogD (pH = 7.4): -1.0627277
• Log P: -1.0608044
• Molar Refractivity: 92.3928 cm^3
• Polarizability: 36.056255 Å^3
• Polar Surface Area: 60.85 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: 2.1
• LOG S: -3.4
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5