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

• ChemBase ID: 659569
• Molecular Formular: C19H23N3O
• Molecular Mass: 309.40542
• Monoisotopic Mass: 309.18411237
• SMILES: N1(C(=O)c2[nH]ccc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(c1ccc[nH]1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C19H23N3O/c23-19(18-7-4-10-20-18)22-13-16-8-9-17(14-22)21(12-16)11-15-5-2-1-3-6-15/h1-7,10,16-17,20H,8-9,11-14H2/t16-,17-/m1/s1
• InChIKey: GBSJMKLMXAPNEO-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.758124
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.40787843
• LogD (pH = 7.4): 1.3531468
• Log P: 2.4128022
• Molar Refractivity: 92.0502 cm^3
• Polarizability: 35.27191 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 0.79
• LOG S: -2.13
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 3