2-[(4-chlorophenyl)methyl]-8-[(2S)-2-hydroxypropanoyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 585767
• Molecular Formular: C18H23ClN2O3
• Molecular Mass: 350.83982
• Monoisotopic Mass: 350.13972029
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)[C@@H](O)C)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: C[C@@H](C(=O)N1CCC2(CC1)CN(C(=O)C2)Cc1ccc(cc1)Cl)O
• InChI: InChI=1S/C18H23ClN2O3/c1-13(22)17(24)20-8-6-18(7-9-20)10-16(23)21(12-18)11-14-2-4-15(19)5-3-14/h2-5,13,22H,6-12H2,1H3/t13-/m0/s1
• InChIKey: BJKHAOVCQKIYMX-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chlorophenyl)methyl]-8-[(2S)-2-hydroxypropanoyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 2-[(4-chlorophenyl)methyl]-8-[(2S)-2-hydroxypropanoyl]-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 2-(4-chlorobenzyl)-8-[(2S)-2-hydroxypropanoyl]-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.475159
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9370723
• LogD (pH = 7.4): 0.9370721
• Log P: 0.93707246
• Molar Refractivity: 92.4339 cm^3
• Polarizability: 35.90548 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.5
• LOG S: -3.04
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3