1'-(2,4-difluoro-3-methoxybenzoyl)-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase ID: 600557
• Molecular Formular: C20H18F2N2O3
• Molecular Mass: 372.3653264
• Monoisotopic Mass: 372.12854889
• SMILES: C12(C(=O)Nc3c1cccc3)CN(C(=O)c1c(c(c(cc1)F)OC)F)CCC2
• Canonical SMILES: COc1c(F)ccc(c1F)C(=O)N1CCCC2(C1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C20H18F2N2O3/c1-27-17-14(21)8-7-12(16(17)22)18(25)24-10-4-9-20(11-24)13-5-2-3-6-15(13)23-19(20)26/h2-3,5-8H,4,9-11H2,1H3,(H,23,26)
• InChIKey: NEMVMMXYDBJKLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-(2,4-difluoro-3-methoxybenzoyl)-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC Traditional name: 1'-(2,4-difluoro-3-methoxybenzoyl)-1H-spiro[indole-3,3'-piperidine]-2-one
• Synonyms: 1'-(2,4-difluoro-3-methoxybenzoyl)spiro[indole-3,3'-piperidin]-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.179126
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7788632
• LogD (pH = 7.4): 2.7788627
• Log P: 2.7788632
• Molar Refractivity: 96.869 cm^3
• Polarizability: 35.494545 Å^3
• Polar Surface Area: 58.64 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: 2.48
• LOG S: -4.03
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2