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

• ChemBase ID: 858007
• Molecular Formular: C21H30N2O4
• Molecular Mass: 374.4739
• Monoisotopic Mass: 374.22055745
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)COc1cc(ccc1)C)CC2)CCCO
• Canonical SMILES: OCCCN1CC2(CCN(CC2)C(=O)COc2cccc(c2)C)CCC1=O
• InChI: InChI=1S/C21H30N2O4/c1-17-4-2-5-18(14-17)27-15-20(26)22-11-8-21(9-12-22)7-6-19(25)23(16-21)10-3-13-24/h2,4-5,14,24H,3,6-13,15-16H2,1H3
• InChIKey: GWBFHSPBBFBNKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.845478
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.70178956
• LogD (pH = 7.4): 0.70178986
• Log P: 0.70178986
• Molar Refractivity: 103.5824 cm^3
• Polarizability: 40.145065 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.32
• LOG S: -3.06
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6