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

• ChemBase ID: 584534
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)CCC(=O)NC1CCCCCC1
• Canonical SMILES: O=C(NC1CCCCCC1)CCN1c2ccccc2NC2(C1=O)CCNCC2
• InChI: InChI=1S/C22H32N4O2/c27-20(24-17-7-3-1-2-4-8-17)11-16-26-19-10-6-5-9-18(19)25-22(21(26)28)12-14-23-15-13-22/h5-6,9-10,17,23,25H,1-4,7-8,11-16H2,(H,24,27)
• InChIKey: VXWQWNOAENMSDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.40865
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.7059005
• LogD (pH = 7.4): -0.8142376
• Log P: 1.4966035
• Molar Refractivity: 110.9859 cm^3
• Polarizability: 42.677822 Å^3
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.64
• LOG S: -4.26
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 4