1'-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase ID: 713692
• Molecular Formular: C20H23N3O2S
• Molecular Mass: 369.48052
• Monoisotopic Mass: 369.15109799
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1CCC2(C(=O)Nc3c2cccc3)CC1
• Canonical SMILES: O=C1Nc2c(C31CCN(CC3)C(=O)c1sc(nc1C)C(C)C)cccc2
• InChI: InChI=1S/C20H23N3O2S/c1-12(2)17-21-13(3)16(26-17)18(24)23-10-8-20(9-11-23)14-6-4-5-7-15(14)22-19(20)25/h4-7,12H,8-11H2,1-3H3,(H,22,25)
• InChIKey: PHXDTZHVVKJTRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC Traditional name: 1'-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)-1H-spiro[indole-3,4'-piperidine]-2-one
• Synonyms: 1'-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]spiro[indole-3,4'-piperidin]-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.236344
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7843573
• LogD (pH = 7.4): 2.7844112
• Log P: 2.7844124
• Molar Refractivity: 103.3531 cm^3
• Polarizability: 38.55507 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.29
• LOG S: -3.85
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 2