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

• ChemBase ID: 502842
• Molecular Formular: C17H18ClN3OS
• Molecular Mass: 347.86232
• Monoisotopic Mass: 347.08591089
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)Cc1sc(cc1)Cl
• Canonical SMILES: Clc1ccc(s1)CN1c2ccccc2NC2(C1=O)CCNCC2
• InChI: InChI=1S/C17H18ClN3OS/c18-15-6-5-12(23-15)11-21-14-4-2-1-3-13(14)20-17(16(21)22)7-9-19-10-8-17/h1-6,19-20H,7-11H2
• InChIKey: ZMEKVIJCZWLYMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4'-[(5-chlorothiophen-2-yl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 4'-[(5-chlorothiophen-2-yl)methyl]-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 4'-[(5-chloro-2-thienyl)methyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.880851
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.674075
• LogD (pH = 7.4): 0.21758042
• Log P: 2.52843
• Molar Refractivity: 93.335 cm^3
• Polarizability: 35.807915 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.11
• LOG S: -4.39
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 2