9-[(3-chlorophenyl)methyl]-3-oxa-9-azaspiro[5.5]undecane

• ChemBase ID: 455606
• Molecular Formular: C16H22ClNO
• Molecular Mass: 279.80498
• Monoisotopic Mass: 279.13899201
• SMILES: N1(Cc2cc(Cl)ccc2)CCC2(CC1)CCOCC2
• Canonical SMILES: Clc1cccc(c1)CN1CCC2(CC1)CCOCC2
• InChI: InChI=1S/C16H22ClNO/c17-15-3-1-2-14(12-15)13-18-8-4-16(5-9-18)6-10-19-11-7-16/h1-3,12H,4-11,13H2
• InChIKey: IVGQDWZGZXWYMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(3-chlorophenyl)methyl]-3-oxa-9-azaspiro[5.5]undecane
• IUPAC Traditional name: 9-[(3-chlorophenyl)methyl]-3-oxa-9-azaspiro[5.5]undecane
• Synonyms: 9-(3-chlorobenzyl)-3-oxa-9-azaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.16745906
• LogD (pH = 7.4): 1.8947899
• Log P: 3.1336033
• Molar Refractivity: 80.1205 cm^3
• Polarizability: 31.362402 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.93
• LOG S: -2.73
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 2