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

• ChemBase ID: 531629
• Molecular Formular: C23H31N3O
• Molecular Mass: 365.51174
• Monoisotopic Mass: 365.24671263
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccccc2)c(n(c(c1)C)CC)C
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C23H31N3O/c1-4-25-17(2)12-22(18(25)3)23(27)26-15-20-10-11-21(26)16-24(14-20)13-19-8-6-5-7-9-19/h5-9,12,20-21H,4,10-11,13-16H2,1-3H3/t20-,21+/m0/s1
• InChIKey: FUXGPQSKMRNTHV-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-benzyl-6-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-benzyl-6-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-benzyl-6-[(1-ethyl-2,5-dimethyl-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): 0.4420337
• LogD (pH = 7.4): 2.1452386
• Log P: 3.4724078
• Molar Refractivity: 112.1174 cm^3
• Polarizability: 42.40733 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: 3.07
• LOG S: -4.49
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 4