5-(2-{7-cyclopentyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 640002
• Molecular Formular: C19H26N4O4
• Molecular Mass: 374.43414
• Monoisotopic Mass: 374.19540533
• SMILES: C12(C(=O)N(C3CCCC3)CCC2)CN(C(=O)Cc2c(=O)[nH]c(=O)[nH]c2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C1CCCC1)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C19H26N4O4/c24-15(10-13-11-20-18(27)21-16(13)25)22-9-7-19(12-22)6-3-8-23(17(19)26)14-4-1-2-5-14/h11,14H,1-10,12H2,(H2,20,21,25,27)
• InChIKey: LDCUILMONTZRKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{7-cyclopentyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-(2-{7-cyclopentyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-[2-(7-cyclopentyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)-2-oxoethyl]pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.673494
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.388424
• LogD (pH = 7.4): -0.3906743
• Log P: -0.3883932
• Molar Refractivity: 97.2345 cm^3
• Polarizability: 37.494335 Å^3
• Polar Surface Area: 98.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.94
• LOG S: -2.73
• Polar Surface Area: 106.34 Å^2
• Rotatable Bonds: 3