(1S,5R)-3-(pyrimidin-2-yl)-6-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 587577
• Molecular Formular: C18H20N4O3S
• Molecular Mass: 372.4414
• Monoisotopic Mass: 372.12561152
• SMILES: c1(C(=O)N2[C@H]3CN(c4ncccn4)C[C@@H](C2)CC3)c2c(cs1)OCCO2
• Canonical SMILES: O=C(c1scc2c1OCCO2)N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C18H20N4O3S/c23-17(16-15-14(11-26-16)24-6-7-25-15)22-9-12-2-3-13(22)10-21(8-12)18-19-4-1-5-20-18/h1,4-5,11-13H,2-3,6-10H2/t12-,13+/m0/s1
• InChIKey: NVCVYKPWXZFZQX-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(pyrimidin-2-yl)-6-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-(pyrimidin-2-yl)-6-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.7586995
• LogD (pH = 7.4): 1.7608266
• Log P: 1.7608538
• Molar Refractivity: 97.7574 cm^3
• Polarizability: 36.598324 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.87
• LOG S: -4.37
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 2