2-(3-hydroxypropyl)-8-[2-(2-methylphenyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 861814
• Molecular Formular: C21H30N2O3
• Molecular Mass: 358.4745
• Monoisotopic Mass: 358.22564283
• SMILES: N1(C(=O)Cc2c(C)cccc2)CC2(CN(C(=O)CC2)CCCO)CCC1
• Canonical SMILES: OCCCN1CC2(CCCN(C2)C(=O)Cc2ccccc2C)CCC1=O
• InChI: InChI=1S/C21H30N2O3/c1-17-6-2-3-7-18(17)14-20(26)23-11-4-9-21(16-23)10-8-19(25)22(15-21)12-5-13-24/h2-3,6-7,24H,4-5,8-16H2,1H3
• InChIKey: RTGACIXMCYVWBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-hydroxypropyl)-8-[2-(2-methylphenyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(3-hydroxypropyl)-8-[2-(2-methylphenyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(3-hydroxypropyl)-8-[(2-methylphenyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.932523
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.175133
• LogD (pH = 7.4): 1.1751336
• Log P: 1.1751336
• Molar Refractivity: 102.1882 cm^3
• Polarizability: 39.453156 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.82
• LOG S: -3.37
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5