5-{[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-2,1,3-benzothiadiazole

• ChemBase ID: 655509
• Molecular Formular: C20H23N5S
• Molecular Mass: 365.49512
• Monoisotopic Mass: 365.16741676
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1)Cc1cc2c(nsn2)cc1
• Canonical SMILES: c1ccc(cn1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C20H23N5S/c1-2-16(9-21-7-1)10-24-11-17-3-5-18(14-24)25(13-17)12-15-4-6-19-20(8-15)23-26-22-19/h1-2,4,6-9,17-18H,3,5,10-14H2/t17-,18+/m0/s1
• InChIKey: WBJNGCKBKQWOMU-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-2,1,3-benzothiadiazole
• IUPAC Traditional name: 5-{[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-2,1,3-benzothiadiazole
• Synonyms: 5-{[(1S*,5R*)-3-(3-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-2,1,3-benzothiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.017315784
• LogD (pH = 7.4): 2.0101945
• Log P: 2.982278
• Molar Refractivity: 105.4103 cm^3
• Polarizability: 41.6639 Å^3
• Polar Surface Area: 45.15 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: 1.84
• LOG S: -1.13
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 4