1-methyl-4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 691492
• Molecular Formular: C17H25N5O3
• Molecular Mass: 347.4121
• Monoisotopic Mass: 347.19573969
• SMILES: c1(C(=O)N2CC3(N(CC2)C)CCN(C(=O)CC3)CC=C)nonc1C
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)C(=O)c1nonc1C
• InChI: InChI=1S/C17H25N5O3/c1-4-8-21-9-7-17(6-5-14(21)23)12-22(11-10-20(17)3)16(24)15-13(2)18-25-19-15/h4H,1,5-12H2,2-3H3
• InChIKey: KVSXLCKEHRKOII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 1-methyl-4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 9-allyl-1-methyl-4-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.2676585
• LogD (pH = 7.4): -0.7561266
• Log P: -0.52828926
• Molar Refractivity: 94.3435 cm^3
• Polarizability: 35.099518 Å^3
• Polar Surface Area: 82.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.16
• LOG S: -2.72
• Polar Surface Area: 82.78 Å^2
• Rotatable Bonds: 3