2-[2-(3-hydroxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-N-phenylpropanamide

• ChemBase ID: 510638
• Molecular Formular: C21H31N3O3
• Molecular Mass: 373.48914
• Monoisotopic Mass: 373.23654187
• SMILES: N1(C(=O)CCC2(C1)CCN(C(C(=O)Nc1ccccc1)C)CC2)CCCO
• Canonical SMILES: OCCCN1CC2(CCN(CC2)C(C(=O)Nc2ccccc2)C)CCC1=O
• InChI: InChI=1S/C21H31N3O3/c1-17(20(27)22-18-6-3-2-4-7-18)23-13-10-21(11-14-23)9-8-19(26)24(16-21)12-5-15-25/h2-4,6-7,17,25H,5,8-16H2,1H3,(H,22,27)
• InChIKey: KURKPPHZZWURKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3-hydroxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-N-phenylpropanamide
• IUPAC Traditional name: 2-[2-(3-hydroxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-N-phenylpropanamide
• Synonyms: 2-[2-(3-hydroxypropyl)-3-oxo-2,9-diazaspiro[5.5]undec-9-yl]-N-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.36914
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1338372
• LogD (pH = 7.4): 0.5305378
• Log P: 0.92561996
• Molar Refractivity: 107.1637 cm^3
• Polarizability: 41.048 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.69
• LOG S: -3.37
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 6