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

• ChemBase ID: 767910
• Molecular Formular: C19H21N3O2
• Molecular Mass: 323.38894
• Monoisotopic Mass: 323.16337693
• SMILES: N1(C(=O)c2[nH]ccc2)[C@H]2CN(C(=O)c3ccccc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1ccccc1)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1[nH]ccc1
• InChI: InChI=1S/C19H21N3O2/c23-18(15-5-2-1-3-6-15)21-11-14-8-9-16(13-21)22(12-14)19(24)17-7-4-10-20-17/h1-7,10,14,16,20H,8-9,11-13H2/t14-,16+/m0/s1
• InChIKey: JOWOWZOVZCADMY-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.752566
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7693977
• LogD (pH = 7.4): 1.7693977
• Log P: 1.769398
• Molar Refractivity: 92.3793 cm^3
• Polarizability: 34.73594 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: -0.59
• LOG S: -2.36
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2