9-[(4-chlorophenyl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 514442
• Molecular Formular: C18H25ClN2O2
• Molecular Mass: 336.8563
• Monoisotopic Mass: 336.16045573
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1ccc(Cl)cc1)CC2)CCO
• Canonical SMILES: OCCN1CC2(CCN(CC2)Cc2ccc(cc2)Cl)CCC1=O
• InChI: InChI=1S/C18H25ClN2O2/c19-16-3-1-15(2-4-16)13-20-9-7-18(8-10-20)6-5-17(23)21(14-18)11-12-22/h1-4,22H,5-14H2
• InChIKey: XMTXLNYTYBSUSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(4-chlorophenyl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[(4-chlorophenyl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(4-chlorobenzyl)-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.574229
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9519887
• LogD (pH = 7.4): 0.82187444
• Log P: 1.7131286
• Molar Refractivity: 92.8599 cm^3
• Polarizability: 36.187378 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.92
• LOG S: -3.3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4