2-(3-hydroxypropyl)-8-[(4-methoxy-2-methylphenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 556098
• Molecular Formular: C21H32N2O3
• Molecular Mass: 360.49038
• Monoisotopic Mass: 360.24129289
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1c(cc(cc1)OC)C)CCC2)CCCO
• Canonical SMILES: OCCCN1CC2(CCCN(C2)Cc2ccc(cc2C)OC)CCC1=O
• InChI: InChI=1S/C21H32N2O3/c1-17-13-19(26-2)6-5-18(17)14-22-10-3-8-21(15-22)9-7-20(25)23(16-21)11-4-12-24/h5-6,13,24H,3-4,7-12,14-16H2,1-2H3
• InChIKey: WPPWJKSBHKNQLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-hydroxypropyl)-8-[(4-methoxy-2-methylphenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(3-hydroxypropyl)-8-[(4-methoxy-2-methylphenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(3-hydroxypropyl)-8-(4-methoxy-2-methylbenzyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.932523
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4624232
• LogD (pH = 7.4): 0.17793877
• Log P: 1.6807013
• Molar Refractivity: 104.2709 cm^3
• Polarizability: 40.443447 Å^3
• Polar Surface Area: 53.01 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: 2.04
• LOG S: -3.57
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 6