9-[2-(4-chlorophenyl)-2-hydroxyacetyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 605427
• Molecular Formular: C18H23ClN2O3
• Molecular Mass: 350.83982
• Monoisotopic Mass: 350.13972029
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)C)CC1)C(c1ccc(cc1)Cl)O
• Canonical SMILES: Clc1ccc(cc1)C(C(=O)N1CCC2(CC1)CCC(=O)N(C2)C)O
• InChI: InChI=1S/C18H23ClN2O3/c1-20-12-18(7-6-15(20)22)8-10-21(11-9-18)17(24)16(23)13-2-4-14(19)5-3-13/h2-5,16,23H,6-12H2,1H3
• InChIKey: MQIMNWYMTAYGOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[2-(4-chlorophenyl)-2-hydroxyacetyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[2-(4-chlorophenyl)-2-hydroxyacetyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(4-chlorophenyl)(hydroxy)acetyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 1
• Log P: 1.62
• LOG S: -3.14

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 12.411589
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.024833
• LogD (pH = 7.4): 1.0248289
• Log P: 1.0248332
• Molar Refractivity: 92.2863 cm^3
• Polarizability: 35.902218 Å^3
• Polar Surface Area: 60.85 Å^2