N-[(2S)-1-{1-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-piperidine]-1'-yl}-4-(methylsulfanyl)-1-oxobutan-2-yl]acetamide

• ChemBase ID: 518139
• Molecular Formular: C20H27N3O3S
• Molecular Mass: 389.51168
• Monoisotopic Mass: 389.17731274
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(C(=O)[C@@H](NC(=O)C)CCSC)CC2
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC2(CC1)c1ccccc1N(C2=O)C)NC(=O)C
• InChI: InChI=1S/C20H27N3O3S/c1-14(24)21-16(8-13-27-3)18(25)23-11-9-20(10-12-23)15-6-4-5-7-17(15)22(2)19(20)26/h4-7,16H,8-13H2,1-3H3,(H,21,24)/t16-/m0/s1
• InChIKey: PRLSNTBCVFRGKN-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-{1-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-piperidine]-1'-yl}-4-(methylsulfanyl)-1-oxobutan-2-yl]acetamide
• IUPAC Traditional name: N-[(2S)-1-{1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl}-4-(methylsulfanyl)-1-oxobutan-2-yl]acetamide
• Synonyms: N-[(1S)-1-[(1-methyl-2-oxo-1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)carbonyl]-3-(methylthio)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.713623
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6200242
• LogD (pH = 7.4): 0.62002236
• Log P: 0.62002426
• Molar Refractivity: 106.9585 cm^3
• Polarizability: 41.336906 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.96
• LOG S: -3.71
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5