1-methyl-4-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 554770
• Molecular Formular: C17H25N5O3
• Molecular Mass: 347.4121
• Monoisotopic Mass: 347.19573969
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C17H25N5O3/c1-12-19-10-13(16(25)20-12)9-15(24)22-8-7-21(2)17(11-22)4-3-14(23)18-6-5-17/h10H,3-9,11H2,1-2H3,(H,18,23)(H,19,20,25)
• InChIKey: GYVTXTWZXDUPKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 1-methyl-4-[2-(2-methyl-4-oxo-3H-pyrimidin-5-yl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 1-methyl-4-[(2-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.262234
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.707919
• LogD (pH = 7.4): -2.9457066
• Log P: -2.4249578
• Molar Refractivity: 92.353 cm^3
• Polarizability: 35.548206 Å^3
• Polar Surface Area: 94.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.5
• LOG S: -1.76
• Polar Surface Area: 98.4 Å^2
• Rotatable Bonds: 2