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

• ChemBase ID: 652665
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)c4nccnc4)C[C@@H](C2)CC3)c(n(c(c1)C)CC)C
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1
• InChI: InChI=1S/C21H27N5O2/c1-4-25-14(2)9-18(15(25)3)20(27)26-12-16-5-6-17(26)13-24(11-16)21(28)19-10-22-7-8-23-19/h7-10,16-17H,4-6,11-13H2,1-3H3/t16-,17+/m0/s1
• InChIKey: XVMAABAVPBZLTF-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7795085
• LogD (pH = 7.4): 0.779509
• Log P: 0.779509
• Molar Refractivity: 107.7607 cm^3
• Polarizability: 40.102386 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.13
• LOG S: -3.4
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 3