2-{9-[(2-ethylphenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}propanoic acid

• ChemBase ID: 415750
• Molecular Formular: C21H30N2O3
• Molecular Mass: 358.4745
• Monoisotopic Mass: 358.22564283
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(CC)cccc1)CC2)C(C(=O)O)C
• Canonical SMILES: CCc1ccccc1CN1CCC2(CC1)CCC(=O)N(C2)C(C(=O)O)C
• InChI: InChI=1S/C21H30N2O3/c1-3-17-6-4-5-7-18(17)14-22-12-10-21(11-13-22)9-8-19(24)23(15-21)16(2)20(25)26/h4-7,16H,3,8-15H2,1-2H3,(H,25,26)
• InChIKey: MWQISMPDAYJDRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7813618
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.0667445
• LogD (pH = 7.4): 0.06999419
• Log P: 0.07198126
• Molar Refractivity: 101.9835 cm^3
• Polarizability: 39.659187 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: 2.93
• LOG S: -4.32
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5