1-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 352526
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: c1(c2c(ncn1)CNCC2)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)c1ncnc2c1CCNC2
• InChI: InChI=1S/C19H22N6O/c26-18-19(24-15-4-2-1-3-14(15)23-18)6-9-25(10-7-19)17-13-5-8-20-11-16(13)21-12-22-17/h1-4,12,20,24H,5-11H2,(H,23,26)
• InChIKey: RRVOOYNWNQZGFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 1-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 1-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.973733
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.4006975
• LogD (pH = 7.4): 0.3148066
• Log P: 0.8817932
• Molar Refractivity: 103.5583 cm^3
• Polarizability: 37.44463 Å^3
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.05
• LOG S: -3.11
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 1