9-(3-chloro-4-methoxybenzoyl)-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 501540
• Molecular Formular: C18H23ClN2O3
• Molecular Mass: 350.83982
• Monoisotopic Mass: 350.13972029
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)C)CC1)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)C(=O)N1CCC2(CC1)CCC(=O)N(C2)C
• InChI: InChI=1S/C18H23ClN2O3/c1-20-12-18(6-5-16(20)22)7-9-21(10-8-18)17(23)13-3-4-15(24-2)14(19)11-13/h3-4,11H,5-10,12H2,1-2H3
• InChIKey: AYEKPSXYPXSSTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6021547
• LogD (pH = 7.4): 1.602155
• Log P: 1.602155
• Molar Refractivity: 93.3599 cm^3
• Polarizability: 35.775047 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.91
• LOG S: -3.39
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 2