1-(2-methylpropyl)-3-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 862288
• Molecular Formular: C17H23N7O2
• Molecular Mass: 357.41022
• Monoisotopic Mass: 357.19132301
• SMILES: N1(C(=O)N(C2(C1=O)CCNCC2)CC(C)C)Cc1nc2n(n1)cccn2
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCNCC2)Cc1nc2n(n1)cccn2)C
• InChI: InChI=1S/C17H23N7O2/c1-12(2)10-23-16(26)22(14(25)17(23)4-7-18-8-5-17)11-13-20-15-19-6-3-9-24(15)21-13/h3,6,9,12,18H,4-5,7-8,10-11H2,1-2H3
• InChIKey: WBAXUHKBQSTWKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)-3-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-(2-methylpropyl)-3-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-isobutyl-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.6600466
• LogD (pH = 7.4): -1.8641466
• Log P: 0.6788866
• Molar Refractivity: 106.4501 cm^3
• Polarizability: 36.163048 Å^3
• Polar Surface Area: 95.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.2
• LOG S: -3.29
• Polar Surface Area: 95.73 Å^2
• Rotatable Bonds: 4