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

• ChemBase ID: 476284
• Molecular Formular: C16H21N5O3
• Molecular Mass: 331.36964
• Monoisotopic Mass: 331.16443956
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(C(=O)CNC(=O)N)C[C@H](C1)CC2
• Canonical SMILES: NC(=O)NCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C16H21N5O3/c17-16(24)19-7-14(22)21-9-11-4-5-12(21)10-20(8-11)15(23)13-3-1-2-6-18-13/h1-3,6,11-12H,4-5,7-10H2,(H3,17,19,24)/t11-,12+/m0/s1
• InChIKey: RMGTZQOIXXDNFW-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.474467
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3553281
• LogD (pH = 7.4): -1.3553128
• Log P: -1.3553126
• Molar Refractivity: 86.0238 cm^3
• Polarizability: 32.867016 Å^3
• Polar Surface Area: 108.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.65
• LOG S: -1.52
• Polar Surface Area: 108.63 Å^2
• Rotatable Bonds: 3