1-{3-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 641284
• Molecular Formular: C20H28N4O4
• Molecular Mass: 388.46072
• Monoisotopic Mass: 388.2110554
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(C(=O)CCn2c(=O)[nH]c(=O)cc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CCC1)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C20H28N4O4/c25-16-5-10-22(19(28)21-16)11-6-17(26)24-12-8-20(14-24)7-2-9-23(18(20)27)13-15-3-1-4-15/h5,10,15H,1-4,6-9,11-14H2,(H,21,25,28)
• InChIKey: MIKNWOBKVTZVQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-{3-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-3-oxopropyl}-3H-pyrimidine-2,4-dione
• Synonyms: 1-{3-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-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): -0.09917928
• LogD (pH = 7.4): -0.101015724
• Log P: -0.09915439
• Molar Refractivity: 102.4215 cm^3
• Polarizability: 39.32401 Å^3
• Polar Surface Area: 90.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.15
• LOG S: -3.47
• Polar Surface Area: 95.48 Å^2
• Rotatable Bonds: 5