9-[(4-fluorophenyl)methyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 760727
• Molecular Formular: C19H27FN2O2
• Molecular Mass: 334.4282832
• Monoisotopic Mass: 334.20565633
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1ccc(F)cc1)CC2)CCCO
• Canonical SMILES: OCCCN1CC2(CCN(CC2)Cc2ccc(cc2)F)CCC1=O
• InChI: InChI=1S/C19H27FN2O2/c20-17-4-2-16(3-5-17)14-21-11-8-19(9-12-21)7-6-18(24)22(15-19)10-1-13-23/h2-5,23H,1,6-15H2
• InChIKey: DEWHKKDGXOOCBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(4-fluorophenyl)methyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[(4-fluorophenyl)methyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(4-fluorobenzyl)-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.59
• LOG S: -3.0
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 1
• LogD (pH = 5.5): -1.5223843
• LogD (pH = 7.4): 0.23652169
• Log P: 1.3117456
• Molar Refractivity: 93.1369 cm^3
• Polarizability: 35.823566 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.932523
• H Acceptors: 3