2-(3-methylbut-2-en-1-yl)-8-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 861815
• Molecular Formular: C18H27N5O2
• Molecular Mass: 345.43928
• Monoisotopic Mass: 345.21647513
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)CCn1ncnc1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1CC2(CC1=O)CCN(CC2)C(=O)CCn1cncn1)C
• InChI: InChI=1S/C18H27N5O2/c1-15(2)3-7-22-12-18(11-17(22)25)5-9-21(10-6-18)16(24)4-8-23-14-19-13-20-23/h3,13-14H,4-12H2,1-2H3
• InChIKey: MSYICVDAPNHILA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylbut-2-en-1-yl)-8-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 2-(3-methylbut-2-en-1-yl)-8-[3-(1,2,4-triazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 2-(3-methyl-2-buten-1-yl)-8-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.12903082
• LogD (pH = 7.4): -0.1287905
• Log P: -0.12878744
• Molar Refractivity: 108.2144 cm^3
• Polarizability: 36.462097 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.84
• LOG S: -2.44
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 5