3-methyl-5-(2-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}ethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 567378
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: n1(c(=O)c(c[nH]c1=O)CCN1CCC2(C(=O)Nc3c(N2)cccc3)CC1)C
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)CCc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C19H23N5O3/c1-23-16(25)13(12-20-18(23)27)6-9-24-10-7-19(8-11-24)17(26)21-14-4-2-3-5-15(14)22-19/h2-5,12,22H,6-11H2,1H3,(H,20,27)(H,21,26)
• InChIKey: NTFFQHMPSDFZMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-(2-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}ethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 3-methyl-5-(2-{3'-oxo-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-1-yl}ethyl)-1H-pyrimidine-2,4-dione
• Synonyms: 3-methyl-5-[2-(3'-oxo-3',4'-dihydro-1H,1'H-spiro[piperidine-4,2'-quinoxalin]-1-yl)ethyl]-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.081229
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.9085736
• LogD (pH = 7.4): -1.1506817
• Log P: -0.06958072
• Molar Refractivity: 103.5381 cm^3
• Polarizability: 38.15603 Å^3
• Polar Surface Area: 93.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.55
• LOG S: -3.22
• Polar Surface Area: 99.23 Å^2
• Rotatable Bonds: 3