1-(3-{1-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-piperidine]-1'-yl}-3-oxopropyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 602092
• Molecular Formular: C20H22N4O4
• Molecular Mass: 382.41308
• Monoisotopic Mass: 382.1641052
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(C(=O)CCn1c(=O)[nH]c(=O)cc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)c1ccccc1N(C2=O)C)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C20H22N4O4/c1-22-15-5-3-2-4-14(15)20(18(22)27)8-12-23(13-9-20)17(26)7-11-24-10-6-16(25)21-19(24)28/h2-6,10H,7-9,11-13H2,1H3,(H,21,25,28)
• InChIKey: KHXUGQHQKSEXTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{1-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-piperidine]-1'-yl}-3-oxopropyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-(3-{1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl}-3-oxopropyl)-3H-pyrimidine-2,4-dione
• Synonyms: 1-[3-(1-methyl-2-oxo-1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)-3-oxopropyl]pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.762032
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.18818189
• LogD (pH = 7.4): -0.19001962
• Log P: -0.1881583
• Molar Refractivity: 101.5787 cm^3
• Polarizability: 38.562428 Å^3
• Polar Surface Area: 90.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.37
• LOG S: -2.3
• Polar Surface Area: 95.48 Å^2
• Rotatable Bonds: 3