1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 520814
• Molecular Formular: C18H18N6O
• Molecular Mass: 334.37512
• Monoisotopic Mass: 334.15420923
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C18H18N6O/c25-17-18(23-14-4-2-1-3-13(14)22-17)6-9-24(10-7-18)16-12-5-8-19-15(12)20-11-21-16/h1-5,8,11,23H,6-7,9-10H2,(H,22,25)(H,19,20,21)
• InChIKey: XXBVZXAYCBMZDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.874209
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.16747974
• LogD (pH = 7.4): 1.4733008
• Log P: 1.668308
• Molar Refractivity: 98.562 cm^3
• Polarizability: 35.744568 Å^3
• Polar Surface Area: 85.94 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: 1.57
• LOG S: -2.98
• Polar Surface Area: 85.94 Å^2
• Rotatable Bonds: 1