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

• ChemBase ID: 423551
• Molecular Formular: C19H24N4O3S
• Molecular Mass: 388.48386
• Monoisotopic Mass: 388.15691165
• SMILES: c1(C(=O)N2[C@H]3CN(Cc4c(nc[nH]4)C)C[C@@H](C2)CC3)c2c(cs1)OCCO2
• Canonical SMILES: O=C(c1scc2c1OCCO2)N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C19H24N4O3S/c1-12-15(21-11-20-12)9-22-6-13-2-3-14(8-22)23(7-13)19(24)18-17-16(10-27-18)25-4-5-26-17/h10-11,13-14H,2-9H2,1H3,(H,20,21)/t13-,14+/m0/s1
• InChIKey: PZHMEEKAPPYELU-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-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-[(5-methyl-3H-imidazol-4-yl)methyl]-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-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.055654
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9874987
• LogD (pH = 7.4): 0.56073743
• Log P: 0.7718322
• Molar Refractivity: 102.685 cm^3
• Polarizability: 39.165833 Å^3
• Polar Surface Area: 70.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.7
• LOG S: -3.48
• Polar Surface Area: 70.69 Å^2
• Rotatable Bonds: 3