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

• ChemBase ID: 835506
• Molecular Formular: C21H29ClN2O3
• Molecular Mass: 392.91956
• Monoisotopic Mass: 392.18667048
• SMILES: N1(C(=O)c2cc(c(cc2)O)Cl)CC2(CN(C(=O)CC2)CCC(C)C)CCC1
• Canonical SMILES: CC(CCN1CC2(CCCN(C2)C(=O)c2ccc(c(c2)Cl)O)CCC1=O)C
• InChI: InChI=1S/C21H29ClN2O3/c1-15(2)7-11-23-13-21(9-6-19(23)26)8-3-10-24(14-21)20(27)16-4-5-18(25)17(22)12-16/h4-5,12,15,25H,3,6-11,13-14H2,1-2H3
• InChIKey: SBQGOTGORWHWRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(3-chloro-4-hydroxybenzoyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(3-chloro-4-hydroxybenzoyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-(3-chloro-4-hydroxybenzoyl)-2-(3-methylbutyl)-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): 3.2082427
• LogD (pH = 7.4): 2.6542344
• Log P: 3.2230866
• Molar Refractivity: 107.1458 cm^3
• Polarizability: 41.208164 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: 3.1
• LOG S: -4.13
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4