2-[9-(2,5-dimethylbenzoyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid

• ChemBase ID: 674793
• Molecular Formular: C21H28N2O4
• Molecular Mass: 372.45802
• Monoisotopic Mass: 372.20490739
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1c(ccc(c1)C)C)CC2)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(N1CC2(CCN(CC2)C(=O)c2cc(C)ccc2C)CCC1=O)C
• InChI: InChI=1S/C21H28N2O4/c1-14-4-5-15(2)17(12-14)19(25)22-10-8-21(9-11-22)7-6-18(24)23(13-21)16(3)20(26)27/h4-5,12,16H,6-11,13H2,1-3H3,(H,26,27)
• InChIKey: JCCNBDBYSBXFMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[9-(2,5-dimethylbenzoyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
• IUPAC Traditional name: 2-[9-(2,5-dimethylbenzoyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
• Synonyms: 2-[9-(2,5-dimethylbenzoyl)-3-oxo-2,9-diazaspiro[5.5]undec-2-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8139732
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.54065263
• LogD (pH = 7.4): -1.0265466
• Log P: 2.229372
• Molar Refractivity: 102.7528 cm^3
• Polarizability: 39.079723 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.54
• LOG S: -3.23
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3