(2-chlorophenyl)methyl 1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxylate

• ChemBase ID: 575649
• Molecular Formular: C18H24ClN3O3
• Molecular Mass: 365.85446
• Monoisotopic Mass: 365.15061932
• SMILES: N1(C(=O)OCc2c(Cl)cccc2)CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)OCc1ccccc1Cl
• InChI: InChI=1S/C18H24ClN3O3/c1-21-10-11-22(13-18(21)7-6-16(23)20-9-8-18)17(24)25-12-14-4-2-3-5-15(14)19/h2-5H,6-13H2,1H3,(H,20,23)
• InChIKey: YRDMQHQVBWGREY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chlorophenyl)methyl 1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxylate
• IUPAC Traditional name: (2-chlorophenyl)methyl 1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxylate
• Synonyms: 2-chlorobenzyl 1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxylate

CALCULATED PROPERTIES

JChem

• Polarizability: 37.509502 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.298483
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8225687
• LogD (pH = 7.4): 0.9192044
• Log P: 1.5043536
• Molar Refractivity: 96.0645 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: 1.46
• LOG S: -3.11