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

• ChemBase ID: 696820
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2N(Cc3n(ccn3)CCC)C[C@H](C1)CC2
• Canonical SMILES: CCCn1ccnc1CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1
• InChI: InChI=1S/C20H27N5O/c1-2-10-23-11-9-22-19(23)15-24-12-16-3-4-18(24)14-25(13-16)20(26)17-5-7-21-8-6-17/h5-9,11,16,18H,2-4,10,12-15H2,1H3/t16-,18-/m1/s1
• InChIKey: VHAUGVJZUNYXQH-SJLPKXTDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.18186957
• LogD (pH = 7.4): 1.1842233
• Log P: 1.2529474
• Molar Refractivity: 101.7081 cm^3
• Polarizability: 38.91449 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.91
• LOG S: -2.55
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5