(1S,5R)-6-(1H-imidazol-4-ylmethyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 429160
• Molecular Formular: C17H23N5
• Molecular Mass: 297.39802
• Monoisotopic Mass: 297.19534576
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1)Cc1nc[nH]c1
• Canonical SMILES: c1ccc(cn1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1nc[nH]c1
• InChI: InChI=1S/C17H23N5/c1-2-14(6-18-5-1)8-21-9-15-3-4-17(12-21)22(10-15)11-16-7-19-13-20-16/h1-2,5-7,13,15,17H,3-4,8-12H2,(H,19,20)/t15-,17+/m0/s1
• InChIKey: GURRVXUWSHCFDY-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(1H-imidazol-4-ylmethyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(1H-imidazol-4-ylmethyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-(1H-imidazol-4-ylmethyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.908499
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5230067
• LogD (pH = 7.4): -0.14159521
• Log P: 0.8016509
• Molar Refractivity: 87.3605 cm^3
• Polarizability: 34.007523 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.3
• LOG S: 0.53
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 4