N-(2-{1-methyl-2-oxo-1,2-dihydrospiro[indole-3,3'-piperidine]-1'-yl}-2-oxoethyl)methanesulfonamide

• ChemBase ID: 693998
• Molecular Formular: C16H21N3O4S
• Molecular Mass: 351.42064
• Monoisotopic Mass: 351.12527717
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(C(=O)CNS(=O)(=O)C)CCC2
• Canonical SMILES: O=C(N1CCCC2(C1)c1ccccc1N(C2=O)C)CNS(=O)(=O)C
• InChI: InChI=1S/C16H21N3O4S/c1-18-13-7-4-3-6-12(13)16(15(18)21)8-5-9-19(11-16)14(20)10-17-24(2,22)23/h3-4,6-7,17H,5,8-11H2,1-2H3
• InChIKey: QWLANOCOPPYJKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{1-methyl-2-oxo-1,2-dihydrospiro[indole-3,3'-piperidine]-1'-yl}-2-oxoethyl)methanesulfonamide
• IUPAC Traditional name: N-(2-{1-methyl-2-oxospiro[indole-3,3'-piperidine]-1'-yl}-2-oxoethyl)methanesulfonamide
• Synonyms: N-[2-(1-methyl-2-oxo-1,2-dihydro-1'H-spiro[indole-3,3'-piperidin]-1'-yl)-2-oxoethyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.968903
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.94923514
• LogD (pH = 7.4): -0.9502588
• Log P: -0.9492221
• Molar Refractivity: 88.8229 cm^3
• Polarizability: 35.07119 Å^3
• Polar Surface Area: 86.79 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: 0.51
• LOG S: -2.2
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 2