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

• ChemBase ID: 502448
• Molecular Formular: C20H20N2O4S
• Molecular Mass: 384.4488
• Monoisotopic Mass: 384.11437813
• SMILES: C12(C(=O)Nc3c1cccc3)CN(C(=O)c1ccc(S(=O)(=O)C)cc1)CCC2
• Canonical SMILES: O=C1Nc2c(C31CCCN(C3)C(=O)c1ccc(cc1)S(=O)(=O)C)cccc2
• InChI: InChI=1S/C20H20N2O4S/c1-27(25,26)15-9-7-14(8-10-15)18(23)22-12-4-11-20(13-22)16-5-2-3-6-17(16)21-19(20)24/h2-3,5-10H,4,11-13H2,1H3,(H,21,24)
• InChIKey: GGRWZRRDSLELAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.179126
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4914391
• LogD (pH = 7.4): 1.4914385
• Log P: 1.4914392
• Molar Refractivity: 103.9766 cm^3
• Polarizability: 39.543427 Å^3
• Polar Surface Area: 83.55 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: 0.86
• LOG S: -2.74
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 2