(1R,5R)-N,N-dimethyl-6-(1H-pyrrole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase ID: 574144
• Molecular Formular: C15H22N4O2
• Molecular Mass: 290.36078
• Monoisotopic Mass: 290.17427596
• SMILES: N1(C(=O)c2[nH]ccc2)[C@H]2CN(C(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc[nH]1)N(C)C
• InChI: InChI=1S/C15H22N4O2/c1-17(2)15(21)18-8-11-5-6-12(10-18)19(9-11)14(20)13-4-3-7-16-13/h3-4,7,11-12,16H,5-6,8-10H2,1-2H3/t11-,12+/m0/s1
• InChIKey: HMJYBLNCVCKUNE-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-N,N-dimethyl-6-(1H-pyrrole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC Traditional name: (1R,5R)-N,N-dimethyl-6-(1H-pyrrole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• Synonyms: (1R*,5R*)-N,N-dimethyl-6-(1H-pyrrol-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.752566
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.029029613
• LogD (pH = 7.4): 0.02902995
• Log P: 0.029030142
• Molar Refractivity: 80.1789 cm^3
• Polarizability: 30.207119 Å^3
• Polar Surface Area: 59.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: -0.84
• LOG S: -1.91
• Polar Surface Area: 59.65 Å^2
• Rotatable Bonds: 1