methyl 2-{2-[(4-chlorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}propanoate

• ChemBase ID: 410133
• Molecular Formular: C19H25ClN2O3
• Molecular Mass: 364.8664
• Monoisotopic Mass: 364.15537035
• SMILES: N1(C(=O)CC2(C1)CCN(C(C(=O)OC)C)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: COC(=O)C(N1CCC2(CC1)CC(=O)N(C2)Cc1ccc(cc1)Cl)C
• InChI: InChI=1S/C19H25ClN2O3/c1-14(18(24)25-2)21-9-7-19(8-10-21)11-17(23)22(13-19)12-15-3-5-16(20)6-4-15/h3-6,14H,7-13H2,1-2H3
• InChIKey: WWUKBQXPGZTDEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{2-[(4-chlorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}propanoate
• IUPAC Traditional name: methyl 2-{2-[(4-chlorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}propanoate
• Synonyms: methyl 2-[2-(4-chlorobenzyl)-3-oxo-2,8-diazaspiro[4.5]dec-8-yl]propanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.68073416
• LogD (pH = 7.4): 2.016917
• Log P: 2.1513035
• Molar Refractivity: 97.3142 cm^3
• Polarizability: 38.19076 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.99
• LOG S: -4.41
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5