ethyl 2-{1-methyl-9-pentanoyl-1,4,9-triazaspiro[5.5]undecan-4-yl}acetate

• ChemBase ID: 673566
• Molecular Formular: C18H33N3O3
• Molecular Mass: 339.47292
• Monoisotopic Mass: 339.25219193
• SMILES: C12(N(CCN(C1)CC(=O)OCC)C)CCN(C(=O)CCCC)CC2
• Canonical SMILES: CCCCC(=O)N1CCC2(CC1)CN(CCN2C)CC(=O)OCC
• InChI: InChI=1S/C18H33N3O3/c1-4-6-7-16(22)21-10-8-18(9-11-21)15-20(13-12-19(18)3)14-17(23)24-5-2/h4-15H2,1-3H3
• InChIKey: JDCIKYJFFDBAOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{1-methyl-9-pentanoyl-1,4,9-triazaspiro[5.5]undecan-4-yl}acetate
• IUPAC Traditional name: ethyl 2-{1-methyl-9-pentanoyl-1,4,9-triazaspiro[5.5]undecan-4-yl}acetate
• Synonyms: ethyl (1-methyl-9-pentanoyl-1,4,9-triazaspiro[5.5]undec-4-yl)acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.8516493
• LogD (pH = 7.4): -0.0774579
• Log P: 0.78511673
• Molar Refractivity: 95.0813 cm^3
• Polarizability: 37.45649 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.31
• LOG S: -3.65
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 7