1-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 762926
• Molecular Formular: C18H23N5OS
• Molecular Mass: 357.47312
• Monoisotopic Mass: 357.16233138
• SMILES: c1(c(nns1)C(C)C)CN1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)Cc1snnc1C(C)C
• InChI: InChI=1S/C18H23N5OS/c1-12(2)16-15(25-22-21-16)11-23-9-7-18(8-10-23)17(24)19-13-5-3-4-6-14(13)20-18/h3-6,12,20H,7-11H2,1-2H3,(H,19,24)
• InChIKey: BKFCPZFEEJGPTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 1-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 1-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.973749
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5242593
• LogD (pH = 7.4): 2.1375277
• Log P: 2.4605591
• Molar Refractivity: 102.5342 cm^3
• Polarizability: 37.60272 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.65
• LOG S: -4.07
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 3