9-(3-chloro-5-methoxybenzoyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase ID: 829566
• Molecular Formular: C17H22ClN3O3
• Molecular Mass: 351.82788
• Monoisotopic Mass: 351.13496926
• SMILES: C12(C(=O)NCCN1C)CCN(C(=O)c1cc(cc(c1)OC)Cl)CC2
• Canonical SMILES: COc1cc(Cl)cc(c1)C(=O)N1CCC2(CC1)N(C)CCNC2=O
• InChI: InChI=1S/C17H22ClN3O3/c1-20-8-5-19-16(23)17(20)3-6-21(7-4-17)15(22)12-9-13(18)11-14(10-12)24-2/h9-11H,3-8H2,1-2H3,(H,19,23)
• InChIKey: WZUWYLWMBUVVGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(3-chloro-5-methoxybenzoyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC Traditional name: 9-(3-chloro-5-methoxybenzoyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• Synonyms: 9-(3-chloro-5-methoxybenzoyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.951787
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5391233
• LogD (pH = 7.4): 0.6147218
• Log P: 0.69575673
• Molar Refractivity: 92.5232 cm^3
• Polarizability: 35.455902 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.12
• LOG S: -2.72
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2