1-(3-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-3-oxopropyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 624933
• Molecular Formular: C17H27N5O3
• Molecular Mass: 349.42798
• Monoisotopic Mass: 349.21138975
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C17H27N5O3/c1-19-9-5-17(6-10-19)13-22(12-11-20(17)2)15(24)4-8-21-7-3-14(23)18-16(21)25/h3,7H,4-6,8-13H2,1-2H3,(H,18,23,25)
• InChIKey: JFWSACDJINCCDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-3-oxopropyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-(3-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-3-oxopropyl)-3H-pyrimidine-2,4-dione
• Synonyms: 1-[3-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undec-4-yl)-3-oxopropyl]pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.830705
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -5.433171
• LogD (pH = 7.4): -3.1058538
• Log P: -1.8457435
• Molar Refractivity: 94.6564 cm^3
• Polarizability: 36.33347 Å^3
• Polar Surface Area: 76.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.54
• LOG S: -2.6
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 3