methyl 4-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-4-oxobutanoate

• ChemBase ID: 402102
• Molecular Formular: C13H22N2O3
• Molecular Mass: 254.32538
• Monoisotopic Mass: 254.16304257
• SMILES: N1(C(=O)CCC(=O)OC)C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: COC(=O)CCC(=O)N1CC[C@H]2N([C@@H](C1)CC2)C
• InChI: InChI=1S/C13H22N2O3/c1-14-10-3-4-11(14)9-15(8-7-10)12(16)5-6-13(17)18-2/h10-11H,3-9H2,1-2H3/t10-,11+/m0/s1
• InChIKey: JPCXQRJAHCKBNR-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-4-oxobutanoate
• IUPAC Traditional name: methyl 4-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-4-oxobutanoate
• Synonyms: methyl 4-[(1R*,6S*)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]-4-oxobutanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.3478622
• LogD (pH = 7.4): -1.7262343
• Log P: -0.17976847
• Molar Refractivity: 67.7186 cm^3
• Polarizability: 26.743206 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.88
• LOG S: -1.81
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4