4-oxo-4-{2-oxo-1,2-dihydrospiro[indole-3,3'-piperidine]-1'-yl}butane-1-sulfonamide

• ChemBase ID: 512857
• Molecular Formular: C16H21N3O4S
• Molecular Mass: 351.42064
• Monoisotopic Mass: 351.12527717
• SMILES: C12(C(=O)Nc3c1cccc3)CN(C(=O)CCCS(=O)(=O)N)CCC2
• Canonical SMILES: O=C(N1CCCC2(C1)C(=O)Nc1c2cccc1)CCCS(=O)(=O)N
• InChI: InChI=1S/C16H21N3O4S/c17-24(22,23)10-3-7-14(20)19-9-4-8-16(11-19)12-5-1-2-6-13(12)18-15(16)21/h1-2,5-6H,3-4,7-11H2,(H,18,21)(H2,17,22,23)
• InChIKey: KTLLMTIROPTOGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-4-{2-oxo-1,2-dihydrospiro[indole-3,3'-piperidine]-1'-yl}butane-1-sulfonamide
• IUPAC Traditional name: 4-oxo-4-{2-oxo-1H-spiro[indole-3,3'-piperidine]-1'-yl}butane-1-sulfonamide
• Synonyms: 4-oxo-4-(2-oxo-1,2-dihydro-1'H-spiro[indole-3,3'-piperidin]-1'-yl)butane-1-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.686741
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.35910147
• LogD (pH = 7.4): -0.359121
• Log P: -0.35910106
• Molar Refractivity: 90.3885 cm^3
• Polarizability: 35.071922 Å^3
• Polar Surface Area: 109.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.44
• LOG S: -2.14
• Polar Surface Area: 109.57 Å^2
• Rotatable Bonds: 4