7-[3-(3-hydroxy-3-methylbutyl)benzoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 865235
• Molecular Formular: C19H24N2O4
• Molecular Mass: 344.40486
• Monoisotopic Mass: 344.17360726
• SMILES: C12(C(=O)NC(=O)C1)CN(C(=O)c1cc(CCC(O)(C)C)ccc1)CC2
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C19H24N2O4/c1-18(2,25)7-6-13-4-3-5-14(10-13)16(23)21-9-8-19(12-21)11-15(22)20-17(19)24/h3-5,10,25H,6-9,11-12H2,1-2H3,(H,20,22,24)
• InChIKey: DQIZCHHRBKLOHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[3-(3-hydroxy-3-methylbutyl)benzoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-[3-(3-hydroxy-3-methylbutyl)benzoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-[3-(3-hydroxy-3-methylbutyl)benzoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.110257
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.80406135
• LogD (pH = 7.4): 0.80323625
• Log P: 0.8040721
• Molar Refractivity: 93.2974 cm^3
• Polarizability: 35.660164 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.02
• LOG S: -2.34
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4