3-(2-ethyl-1H-imidazol-1-yl)-1-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase ID: 691655
• Molecular Formular: C20H30N6O
• Molecular Mass: 370.4918
• Monoisotopic Mass: 370.24810961
• SMILES: N1(C(=O)CCn2c(ncc2)CC)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: CCc1nccn1CCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C20H30N6O/c1-3-19-21-7-9-25(19)8-6-20(27)26-11-16-4-5-17(26)12-24(10-16)13-18-15(2)22-14-23-18/h7,9,14,16-17H,3-6,8,10-13H2,1-2H3,(H,22,23)/t16-,17+/m0/s1
• InChIKey: ISTYMIASMIRTIX-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethyl-1H-imidazol-1-yl)-1-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC Traditional name: 3-(2-ethylimidazol-1-yl)-1-[(1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• Synonyms: (1S*,5R*)-6-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.055654
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0995681
• LogD (pH = 7.4): -0.47847605
• Log P: 0.3320381
• Molar Refractivity: 105.2846 cm^3
• Polarizability: 40.457817 Å^3
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.48
• LOG S: -2.31
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 6