(1S,5R)-3-[(2-butyl-1H-imidazol-4-yl)methyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 406455
• Molecular Formular: C20H34N4
• Molecular Mass: 330.51076
• Monoisotopic Mass: 330.27834711
• SMILES: n1c(c[nH]c1CCCC)CN1C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1C[C@@H]2CC[C@H](C1)N(C2)CC=C(C)C
• InChI: InChI=1S/C20H34N4/c1-4-5-6-20-21-11-18(22-20)14-23-12-17-7-8-19(15-23)24(13-17)10-9-16(2)3/h9,11,17,19H,4-8,10,12-15H2,1-3H3,(H,21,22)/t17-,19+/m0/s1
• InChIKey: JPIYOMNVOZKDJS-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[(2-butyl-1H-imidazol-4-yl)methyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-[(2-butyl-1H-imidazol-4-yl)methyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-[(2-butyl-1H-imidazol-4-yl)methyl]-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.286638
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.44785213
• LogD (pH = 7.4): 2.2548141
• Log P: 3.3688343
• Molar Refractivity: 102.2926 cm^3
• Polarizability: 39.75131 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.92
• LOG S: -3.1
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 7