N-[(2R)-1-{2-[(4-chlorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-1-oxopropan-2-yl]acetamide

• ChemBase ID: 570158
• Molecular Formular: C20H26ClN3O3
• Molecular Mass: 391.89174
• Monoisotopic Mass: 391.16626939
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)[C@H](NC(=O)C)C)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: CC(=O)N[C@@H](C(=O)N1CCC2(CC1)CC(=O)N(C2)Cc1ccc(cc1)Cl)C
• InChI: InChI=1S/C20H26ClN3O3/c1-14(22-15(2)25)19(27)23-9-7-20(8-10-23)11-18(26)24(13-20)12-16-3-5-17(21)6-4-16/h3-6,14H,7-13H2,1-2H3,(H,22,25)/t14-/m1/s1
• InChIKey: VDYJLBKWNVBIHF-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R)-1-{2-[(4-chlorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-1-oxopropan-2-yl]acetamide
• IUPAC Traditional name: N-[(2R)-1-{2-[(4-chlorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-1-oxopropan-2-yl]acetamide
• Synonyms: N-{(1R)-2-[2-(4-chlorobenzyl)-3-oxo-2,8-diazaspiro[4.5]dec-8-yl]-1-methyl-2-oxoethyl}acetamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.854766
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.64903706
• LogD (pH = 7.4): 0.64903593
• Log P: 0.6490373
• Molar Refractivity: 103.5352 cm^3
• Polarizability: 40.18225 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.56
• LOG S: -3.39
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4