1'-[2-(methylamino)-1,3-thiazole-4-carbonyl]-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase ID: 733985
• Molecular Formular: C17H18N4O2S
• Molecular Mass: 342.41542
• Monoisotopic Mass: 342.11504684
• SMILES: C12(C(=O)Nc3c1cccc3)CN(C(=O)c1nc(sc1)NC)CCC2
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCCC2(C1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C17H18N4O2S/c1-18-16-20-13(9-24-16)14(22)21-8-4-7-17(10-21)11-5-2-3-6-12(11)19-15(17)23/h2-3,5-6,9H,4,7-8,10H2,1H3,(H,18,20)(H,19,23)
• InChIKey: QIDBLCJSMCLRRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-[2-(methylamino)-1,3-thiazole-4-carbonyl]-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC Traditional name: 1'-[2-(methylamino)-1,3-thiazole-4-carbonyl]-1H-spiro[indole-3,3'-piperidine]-2-one
• Synonyms: 1'-{[2-(methylamino)-1,3-thiazol-4-yl]carbonyl}spiro[indole-3,3'-piperidin]-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.1787195
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8527942
• LogD (pH = 7.4): 1.8528012
• Log P: 1.8528019
• Molar Refractivity: 94.4765 cm^3
• Polarizability: 34.355366 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.49
• LOG S: -2.12
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 2