1-{1,2-dihydrospiro[indole-3,4'-piperidine]-1'-yl}-2-hydroxy-4-(methylsulfanyl)butan-1-one

• ChemBase ID: 514084
• Molecular Formular: C17H24N2O2S
• Molecular Mass: 320.44966
• Monoisotopic Mass: 320.15584902
• SMILES: N1(C(=O)C(CCSC)O)CCC2(c3c(NC2)cccc3)CC1
• Canonical SMILES: CSCCC(C(=O)N1CCC2(CC1)CNc1c2cccc1)O
• InChI: InChI=1S/C17H24N2O2S/c1-22-11-6-15(20)16(21)19-9-7-17(8-10-19)12-18-14-5-3-2-4-13(14)17/h2-5,15,18,20H,6-12H2,1H3
• InChIKey: PQHFVNZYBVGUPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1,2-dihydrospiro[indole-3,4'-piperidine]-1'-yl}-2-hydroxy-4-(methylsulfanyl)butan-1-one
• IUPAC Traditional name: 1-{1,2-dihydrospiro[indole-3,4'-piperidine]-1'-yl}-2-hydroxy-4-(methylsulfanyl)butan-1-one
• Synonyms: 1-(1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)-4-(methylthio)-1-oxobutan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.144769
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0919554
• LogD (pH = 7.4): 1.1017022
• Log P: 1.1018287
• Molar Refractivity: 92.512 cm^3
• Polarizability: 35.153687 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.06
• LOG S: -3.3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4