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

• ChemBase ID: 686810
• Molecular Formular: C20H27ClN2O2
• Molecular Mass: 362.89358
• Monoisotopic Mass: 362.17610579
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)C(C)(C)C)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(C(C)(C)C)N1CCC2(CC1)CN(C(=O)C2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C20H27ClN2O2/c1-19(2,3)18(25)22-10-8-20(9-11-22)12-17(24)23(14-20)13-15-4-6-16(21)7-5-15/h4-7H,8-14H2,1-3H3
• InChIKey: DJSBKGQBNYPVNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9850917
• LogD (pH = 7.4): 2.9850926
• Log P: 2.9850926
• Molar Refractivity: 99.9402 cm^3
• Polarizability: 38.93442 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.17
• LOG S: -4.55
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3