9-(4-ethenylbenzoyl)-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 317115
• Molecular Formular: C20H26N2O3
• Molecular Mass: 342.43204
• Monoisotopic Mass: 342.1943427
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1ccc(C=C)cc1)CC2)CCO
• Canonical SMILES: OCCN1CC2(CCN(CC2)C(=O)c2ccc(cc2)C=C)CCC1=O
• InChI: InChI=1S/C20H26N2O3/c1-2-16-3-5-17(6-4-16)19(25)21-11-9-20(10-12-21)8-7-18(24)22(15-20)13-14-23/h2-6,23H,1,7-15H2
• InChIKey: JDSYMRWBRRGGSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(4-ethenylbenzoyl)-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(4-ethenylbenzoyl)-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(2-hydroxyethyl)-9-(4-vinylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.574229
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2023814
• LogD (pH = 7.4): 1.2023816
• Log P: 1.2023816
• Molar Refractivity: 98.0705 cm^3
• Polarizability: 37.30342 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: 0.49
• LOG S: -2.12
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4