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

• ChemBase ID: 652891
• Molecular Formular: C23H31N3O
• Molecular Mass: 365.51174
• Monoisotopic Mass: 365.24671263
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)Cc2ccccc2)cn(cc1)C(C)(C)C
• Canonical SMILES: O=C(c1ccn(c1)C(C)(C)C)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C23H31N3O/c1-23(2,3)26-12-11-20(16-26)22(27)25-15-19-9-10-21(17-25)24(14-19)13-18-7-5-4-6-8-18/h4-8,11-12,16,19,21H,9-10,13-15,17H2,1-3H3/t19-,21-/m1/s1
• InChIKey: RSYHWXXWKVWIDX-TZIWHRDSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9124908
• LogD (pH = 7.4): 2.6671925
• Log P: 3.770437
• Molar Refractivity: 110.875 cm^3
• Polarizability: 42.565475 Å^3
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.85
• LOG S: -4.3
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 4