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

• ChemBase ID: 639264
• Molecular Formular: C19H22N4O2S
• Molecular Mass: 370.46858
• Monoisotopic Mass: 370.14634696
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(C(=O)c1c(nc(s1)N)CC)CCC2
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCCC2(C1)c1ccccc1N(C2=O)C)N
• InChI: InChI=1S/C19H22N4O2S/c1-3-13-15(26-18(20)21-13)16(24)23-10-6-9-19(11-23)12-7-4-5-8-14(12)22(2)17(19)25/h4-5,7-8H,3,6,9-11H2,1-2H3,(H2,20,21)
• InChIKey: RSZMVKSAGAOWFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.80951
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9916493
• LogD (pH = 7.4): 1.9936336
• Log P: 1.993659
• Molar Refractivity: 101.4735 cm^3
• Polarizability: 37.94367 Å^3
• Polar Surface Area: 79.53 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: 1.4
• LOG S: -3.1
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 2