2,4-dichloro-3-{3-oxa-9-azaspiro[5.5]undecan-9-ylmethyl}phenol

• ChemBase ID: 591272
• Molecular Formular: C16H21Cl2NO2
• Molecular Mass: 330.24944
• Monoisotopic Mass: 329.09493428
• SMILES: c1(c(c(ccc1Cl)O)Cl)CN1CCC2(CC1)CCOCC2
• Canonical SMILES: Clc1ccc(c(c1CN1CCC2(CC1)CCOCC2)Cl)O
• InChI: InChI=1S/C16H21Cl2NO2/c17-13-1-2-14(20)15(18)12(13)11-19-7-3-16(4-8-19)5-9-21-10-6-16/h1-2,20H,3-11H2
• InChIKey: SJJFIGQGIYMMNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-3-{3-oxa-9-azaspiro[5.5]undecan-9-ylmethyl}phenol
• IUPAC Traditional name: 2,4-dichloro-3-{3-oxa-9-azaspiro[5.5]undecan-9-ylmethyl}phenol
• Synonyms: 2,4-dichloro-3-(3-oxa-9-azaspiro[5.5]undec-9-ylmethyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.7535353
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7093043
• LogD (pH = 7.4): 2.7879844
• Log P: 2.7499464
• Molar Refractivity: 86.9062 cm^3
• Polarizability: 33.886353 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.11
• LOG S: -2.68
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 2