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

• ChemBase ID: 560572
• Molecular Formular: C23H30N4O3
• Molecular Mass: 410.5093
• Monoisotopic Mass: 410.23179084
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1CC2(CN(Cc3cc(ccc3)C)CCC2)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1)CCN(C2)C(=O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C23H30N4O3/c1-18-4-2-5-19(14-18)15-25-10-3-8-23(16-25)9-13-27(17-23)21(29)7-12-26-11-6-20(28)24-22(26)30/h2,4-6,11,14H,3,7-10,12-13,15-17H2,1H3,(H,24,28,30)
• InChIKey: IRVPJGOZWHNHIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-oxopropyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-(3-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-oxopropyl)-3H-pyrimidine-2,4-dione
• Synonyms: 1-{3-[7-(3-methylbenzyl)-2,7-diazaspiro[4.5]dec-2-yl]-3-oxopropyl}-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.837468
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7097882
• LogD (pH = 7.4): -0.13602296
• Log P: 1.1200166
• Molar Refractivity: 115.701 cm^3
• Polarizability: 44.287098 Å^3
• Polar Surface Area: 72.96 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: 1.86
• LOG S: -3.6
• Polar Surface Area: 78.41 Å^2
• Rotatable Bonds: 5