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

• ChemBase ID: 786973
• Molecular Formular: C15H20N6OS
• Molecular Mass: 332.4239
• Monoisotopic Mass: 332.14193029
• SMILES: s1c(nnc1OC)CN1[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2
• Canonical SMILES: COc1nnc(s1)CN1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C15H20N6OS/c1-22-15-19-18-13(23-15)10-20-7-11-3-4-12(20)9-21(8-11)14-16-5-2-6-17-14/h2,5-6,11-12H,3-4,7-10H2,1H3/t11-,12-/m1/s1
• InChIKey: RTIXTIREJQWMQI-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.6445995
• LogD (pH = 7.4): 1.3311063
• Log P: 1.3530354
• Molar Refractivity: 90.1757 cm^3
• Polarizability: 33.5764 Å^3
• Polar Surface Area: 67.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.67
• LOG S: -2.9
• Polar Surface Area: 67.27 Å^2
• Rotatable Bonds: 4