1-{9-[(4-chlorophenyl)methyl]-3,9-diazaspiro[5.6]dodecan-3-yl}-2-methoxyethan-1-one

• ChemBase ID: 335593
• Molecular Formular: C20H29ClN2O2
• Molecular Mass: 364.90946
• Monoisotopic Mass: 364.19175586
• SMILES: N1(C(=O)COC)CCC2(CC1)CCN(Cc1ccc(Cl)cc1)CCC2
• Canonical SMILES: COCC(=O)N1CCC2(CC1)CCCN(CC2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C20H29ClN2O2/c1-25-16-19(24)23-13-9-20(10-14-23)7-2-11-22(12-8-20)15-17-3-5-18(21)6-4-17/h3-6H,2,7-16H2,1H3
• InChIKey: PESSEANBCIBDHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{9-[(4-chlorophenyl)methyl]-3,9-diazaspiro[5.6]dodecan-3-yl}-2-methoxyethan-1-one
• IUPAC Traditional name: 1-{9-[(4-chlorophenyl)methyl]-3,9-diazaspiro[5.6]dodecan-3-yl}-2-methoxyethanone
• Synonyms: 9-(4-chlorobenzyl)-3-(methoxyacetyl)-3,9-diazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.836847
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.28975955
• LogD (pH = 7.4): 1.4307191
• Log P: 2.6965647
• Molar Refractivity: 102.4217 cm^3
• Polarizability: 39.938488 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.18
• LOG S: -4.58
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4