N-(furan-2-ylmethyl)-2-[1-methyl-10-oxo-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-4-yl]acetamide

• ChemBase ID: 740714
• Molecular Formular: C20H30N4O3
• Molecular Mass: 374.4772
• Monoisotopic Mass: 374.23179084
• SMILES: C12(N(CCN(C1)CC(=O)NCc1occc1)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)CC(=O)NCc1ccco1
• InChI: InChI=1S/C20H30N4O3/c1-3-9-24-10-8-20(7-6-19(24)26)16-23(12-11-22(20)2)15-18(25)21-14-17-5-4-13-27-17/h3-5,13H,1,6-12,14-16H2,2H3,(H,21,25)
• InChIKey: GBJFPDLXYDFKAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-2-[1-methyl-10-oxo-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-4-yl]acetamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-2-[1-methyl-10-oxo-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-4-yl]acetamide
• Synonyms: 2-(9-allyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-4-yl)-N-(2-furylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.393853
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8012636
• LogD (pH = 7.4): -1.0331831
• Log P: -0.035987265
• Molar Refractivity: 104.6187 cm^3
• Polarizability: 40.435825 Å^3
• Polar Surface Area: 69.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.98
• LOG S: -2.77
• Polar Surface Area: 69.03 Å^2
• Rotatable Bonds: 6