8-[3-(5-amino-1H-1,2,4-triazol-3-yl)propanoyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 839739
• Molecular Formular: C19H32N6O2
• Molecular Mass: 376.49638
• Monoisotopic Mass: 376.25867429
• SMILES: n1c([nH]nc1CCC(=O)N1CC2(CN(C(=O)CC2)CCC(C)C)CCC1)N
• Canonical SMILES: CC(CCN1CC2(CCCN(C2)C(=O)CCc2n[nH]c(n2)N)CCC1=O)C
• InChI: InChI=1S/C19H32N6O2/c1-14(2)7-11-25-13-19(9-6-17(25)27)8-3-10-24(12-19)16(26)5-4-15-21-18(20)23-22-15/h14H,3-13H2,1-2H3,(H3,20,21,22,23)
• InChIKey: DXAAXUXRHNCSOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[3-(5-amino-1H-1,2,4-triazol-3-yl)propanoyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-[3-(5-amino-1H-1,2,4-triazol-3-yl)propanoyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-[3-(5-amino-1H-1,2,4-triazol-3-yl)propanoyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.454674
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1840805
• LogD (pH = 7.4): 1.18021
• Log P: 1.2162486
• Molar Refractivity: 105.6568 cm^3
• Polarizability: 39.68936 Å^3
• Polar Surface Area: 108.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.1
• LOG S: -2.88
• Polar Surface Area: 108.21 Å^2
• Rotatable Bonds: 6