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

• ChemBase ID: 681460
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(Cc3nc([nH]c3)CCCC)C[C@H](C1)CC2
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C21H29N5O/c1-2-3-6-20-23-11-18(24-20)14-25-12-16-7-8-19(25)15-26(13-16)21(27)17-5-4-9-22-10-17/h4-5,9-11,16,19H,2-3,6-8,12-15H2,1H3,(H,23,24)/t16-,19-/m1/s1
• InChIKey: LVRDKSODMHSITA-VQIMIIECSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.286493
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.41335213
• LogD (pH = 7.4): 1.7059071
• Log P: 1.8709844
• Molar Refractivity: 105.9592 cm^3
• Polarizability: 40.758587 Å^3
• Polar Surface Area: 65.12 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: 0.47
• LOG S: -2.28
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 6