(1S,5R)-6-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 821864
• Molecular Formular: C20H29N5
• Molecular Mass: 339.47776
• Monoisotopic Mass: 339.24229595
• SMILES: c1(c(nn(c1)CC)C)CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1
• Canonical SMILES: CCn1nc(c(c1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1)C
• InChI: InChI=1S/C20H29N5/c1-3-25-14-19(16(2)22-25)13-24-12-18-4-5-20(24)15-23(11-18)10-17-6-8-21-9-7-17/h6-9,14,18,20H,3-5,10-13,15H2,1-2H3/t18-,20+/m0/s1
• InChIKey: ZSEMOSZZWSJPSX-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-(4-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -1.303662
• LogD (pH = 7.4): 0.74958295
• Log P: 1.7546872
• Molar Refractivity: 113.1714 cm^3
• Polarizability: 39.36894 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0

供应商提供(Chembridge)

• Log P: 1.02
• LOG S: -0.24
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0