(1S,5R)-3-(pyridin-3-ylmethyl)-6-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 612418
• Molecular Formular: C22H24N6O
• Molecular Mass: 388.46556
• Monoisotopic Mass: 388.20115942
• SMILES: N1(C(=O)c2cc(n3cnnc3)ccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C22H24N6O/c29-22(19-4-1-5-20(9-19)27-15-24-25-16-27)28-13-18-6-7-21(28)14-26(12-18)11-17-3-2-8-23-10-17/h1-5,8-10,15-16,18,21H,6-7,11-14H2/t18-,21+/m0/s1
• InChIKey: GGUGMGMZBSBIPU-GHTZIAJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(pyridin-3-ylmethyl)-6-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-(pyridin-3-ylmethyl)-6-[3-(1,2,4-triazol-4-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-(pyridin-3-ylmethyl)-6-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.2740649
• LogD (pH = 7.4): 0.4557817
• Log P: 0.99795747
• Molar Refractivity: 123.4216 cm^3
• Polarizability: 42.85907 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.24
• LOG S: -2.25
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4