methyl N-{2-oxo-2-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}carbamate

• ChemBase ID: 481618
• Molecular Formular: C17H22N4O4
• Molecular Mass: 346.38098
• Monoisotopic Mass: 346.1641052
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(C(=O)CNC(=O)OC)C[C@H](C1)CC2
• Canonical SMILES: COC(=O)NCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C17H22N4O4/c1-25-17(24)19-8-15(22)21-10-12-5-6-13(21)11-20(9-12)16(23)14-4-2-3-7-18-14/h2-4,7,12-13H,5-6,8-11H2,1H3,(H,19,24)/t12-,13+/m0/s1
• InChIKey: NNWIRPNRBCRSJM-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-{2-oxo-2-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}carbamate
• IUPAC Traditional name: methyl N-{2-oxo-2-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}carbamate
• Synonyms: methyl {2-oxo-2-[(1S*,5R*)-3-(2-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethyl}carbamate (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.148321
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.40249142
• LogD (pH = 7.4): -0.4024768
• Log P: -0.4024759
• Molar Refractivity: 88.9707 cm^3
• Polarizability: 34.273632 Å^3
• Polar Surface Area: 91.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.53
• LOG S: -2.58
• Polar Surface Area: 91.84 Å^2
• Rotatable Bonds: 4