benzyl 1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxylate

• ChemBase ID: 341730
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: N1(C(=O)OCc2ccccc2)CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C18H25N3O3/c1-20-11-12-21(14-18(20)8-7-16(22)19-10-9-18)17(23)24-13-15-5-3-2-4-6-15/h2-6H,7-14H2,1H3,(H,19,22)
• InChIKey: DVWPLHMESJOTPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxylate
• IUPAC Traditional name: benzyl 1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxylate
• Synonyms: benzyl 1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.405096
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4266135
• LogD (pH = 7.4): 0.31515977
• Log P: 0.9003089
• Molar Refractivity: 91.2597 cm^3
• Polarizability: 35.609398 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.86
• LOG S: -2.35
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3