1-[(2R)-pyrrolidine-2-carbonyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 595968
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)[C@@H]1NCCC1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)Nc1ccccc1NC2=O)[C@H]1CCCN1
• InChI: InChI=1S/C17H22N4O2/c22-15(14-6-3-9-18-14)21-10-7-17(8-11-21)16(23)19-12-4-1-2-5-13(12)20-17/h1-2,4-5,14,18,20H,3,6-11H2,(H,19,23)/t14-/m1/s1
• InChIKey: ANSVHGHDJOPWSL-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R)-pyrrolidine-2-carbonyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 1-[(2R)-pyrrolidine-2-carbonyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 1-D-prolyl-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.974032
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.2138891
• LogD (pH = 7.4): -2.365169
• Log P: -0.0068847477
• Molar Refractivity: 89.7384 cm^3
• Polarizability: 33.481064 Å^3
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.43
• LOG S: -1.86
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 1