N-cycloheptyl-2-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-4'-yl}acetamide

• ChemBase ID: 635747
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)CC(=O)NC1CCCCCC1
• Canonical SMILES: O=C(CN1c2ccccc2NC2(C1=O)CCNCC2)NC1CCCCCC1
• InChI: InChI=1S/C21H30N4O2/c26-19(23-16-7-3-1-2-4-8-16)15-25-18-10-6-5-9-17(18)24-21(20(25)27)11-13-22-14-12-21/h5-6,9-10,16,22,24H,1-4,7-8,11-15H2,(H,23,26)
• InChIKey: HIDZHFVTGKZQQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cycloheptyl-2-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-4'-yl}acetamide
• IUPAC Traditional name: N-cycloheptyl-2-{3'-oxo-1'H-spiro[piperidine-4,2'-quinoxaline]-4'-yl}acetamide
• Synonyms: N-cycloheptyl-2-(3'-oxo-1'H-spiro[piperidine-4,2'-quinoxalin]-4'(3'H)-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.357921
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.9429132
• LogD (pH = 7.4): -1.0512493
• Log P: 1.2595907
• Molar Refractivity: 106.2865 cm^3
• Polarizability: 40.83667 Å^3
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.58
• LOG S: -4.11
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 3