1-[(1R,9aR)-octahydro-1H-quinolizine-1-carbonyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 655407
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: [C@H]1(C(=O)N2CCC3(C(=O)Nc4c(N3)cccc4)CC2)[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C([C@@H]1CCCN2[C@@H]1CCCC2)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C22H30N4O2/c27-20(16-6-5-13-25-12-4-3-9-19(16)25)26-14-10-22(11-15-26)21(28)23-17-7-1-2-8-18(17)24-22/h1-2,7-8,16,19,24H,3-6,9-15H2,(H,23,28)/t16-,19-/m1/s1
• InChIKey: JPFLORBMKWOMJO-VQIMIIECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,9aR)-octahydro-1H-quinolizine-1-carbonyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 1-[(1R,9aR)-octahydro-1H-quinolizine-1-carbonyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 1-[(1R,9aR)-octahydro-2H-quinolizin-1-ylcarbonyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.8676605
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7718847
• LogD (pH = 7.4): -0.16983691
• Log P: 1.4195775
• Molar Refractivity: 111.7023 cm^3
• Polarizability: 41.951847 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.54
• LOG S: -4.16
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 1