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

• ChemBase ID: 628388
• Molecular Formular: C17H21N5O2S
• Molecular Mass: 359.44594
• Monoisotopic Mass: 359.14159594
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(Cc3sc(nn3)OC)C[C@H](C1)CC2
• Canonical SMILES: COc1nnc(s1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C17H21N5O2S/c1-24-17-20-19-15(25-17)11-21-8-12-4-5-14(21)10-22(9-12)16(23)13-3-2-6-18-7-13/h2-3,6-7,12,14H,4-5,8-11H2,1H3/t12-,14-/m1/s1
• InChIKey: JYMSNTUQJCJWJU-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.23821096
• LogD (pH = 7.4): 0.56384957
• Log P: 0.57003593
• Molar Refractivity: 95.8517 cm^3
• Polarizability: 36.169018 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 4

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.87
• LOG S: -2.56
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 4