2-oxo-8-[(2-phenylethyl)carbamoyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 734258
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(C(=O)NCCc1ccccc1)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)C(=O)NCCc1ccccc1)C(=O)O
• InChI: InChI=1S/C18H23N3O4/c22-15-12-14(16(23)24)18(20-15)7-10-21(11-8-18)17(25)19-9-6-13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H,19,25)(H,20,22)(H,23,24)
• InChIKey: LDZFRNLQIYCNEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-8-[(2-phenylethyl)carbamoyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 2-oxo-8-[(2-phenylethyl)carbamoyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 2-oxo-8-{[(2-phenylethyl)amino]carbonyl}-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.099661
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.5342932
• LogD (pH = 7.4): -3.2193778
• Log P: -0.12022329
• Molar Refractivity: 90.8967 cm^3
• Polarizability: 35.09005 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.5
• LOG S: -2.15
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 4