2-butyl-8-(3-chloro-4-hydroxybenzoyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 580481
• Molecular Formular: C20H27ClN2O3
• Molecular Mass: 378.89298
• Monoisotopic Mass: 378.17102041
• SMILES: N1(C(=O)c2cc(c(cc2)O)Cl)CC2(CN(C(=O)CC2)CCCC)CCC1
• Canonical SMILES: CCCCN1CC2(CCCN(C2)C(=O)c2ccc(c(c2)Cl)O)CCC1=O
• InChI: InChI=1S/C20H27ClN2O3/c1-2-3-10-22-13-20(9-7-18(22)25)8-4-11-23(14-20)19(26)15-5-6-17(24)16(21)12-15/h5-6,12,24H,2-4,7-11,13-14H2,1H3
• InChIKey: MCQPOWLWCIBGBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-8-(3-chloro-4-hydroxybenzoyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-butyl-8-(3-chloro-4-hydroxybenzoyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-butyl-8-(3-chloro-4-hydroxybenzoyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.9554033
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9212236
• LogD (pH = 7.4): 2.3672154
• Log P: 2.9360673
• Molar Refractivity: 102.5972 cm^3
• Polarizability: 39.372833 Å^3
• Polar Surface Area: 60.85 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: 2.75
• LOG S: -3.73
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4