4'-(cyclopropylmethyl)-3'-oxo-N-pentyl-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-carboxamide

• ChemBase ID: 383406
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCN(C(=O)NCCCCC)CC2)CC1CC1
• Canonical SMILES: CCCCCNC(=O)N1CCC2(CC1)Nc1ccccc1N(C2=O)CC1CC1
• InChI: InChI=1S/C22H32N4O2/c1-2-3-6-13-23-21(28)25-14-11-22(12-15-25)20(27)26(16-17-9-10-17)19-8-5-4-7-18(19)24-22/h4-5,7-8,17,24H,2-3,6,9-16H2,1H3,(H,23,28)
• InChIKey: ZTVOYAABUJUYNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4'-(cyclopropylmethyl)-3'-oxo-N-pentyl-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-carboxamide
• IUPAC Traditional name: 4'-(cyclopropylmethyl)-3'-oxo-N-pentyl-1'H-spiro[piperidine-4,2'-quinoxaline]-1-carboxamide
• Synonyms: 4'-(cyclopropylmethyl)-3'-oxo-N-pentyl-3',4'-dihydro-1H,1'H-spiro[piperidine-4,2'-quinoxaline]-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.4025135
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1701522
• LogD (pH = 7.4): 2.1701522
• Log P: 2.1701524
• Molar Refractivity: 111.4237 cm^3
• Polarizability: 42.289165 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.94
• LOG S: -4.52
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 9