9-(3-chlorobenzoyl)-2-(2-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 862981
• Molecular Formular: C19H25ClN2O3
• Molecular Mass: 364.8664
• Monoisotopic Mass: 364.15537035
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cc(Cl)ccc1)CC2)CC(O)C
• Canonical SMILES: CC(CN1CC2(CCN(CC2)C(=O)c2cccc(c2)Cl)CCC1=O)O
• InChI: InChI=1S/C19H25ClN2O3/c1-14(23)12-22-13-19(6-5-17(22)24)7-9-21(10-8-19)18(25)15-3-2-4-16(20)11-15/h2-4,11,14,23H,5-10,12-13H2,1H3
• InChIKey: YTVYXUBPESZUNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(3-chlorobenzoyl)-2-(2-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(3-chlorobenzoyl)-2-(2-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(3-chlorobenzoyl)-2-(2-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.268643
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4862989
• LogD (pH = 7.4): 1.4862993
• Log P: 1.4862993
• Molar Refractivity: 97.6078 cm^3
• Polarizability: 37.533684 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.15
• LOG S: -2.84
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3