(1S,5R)-6-(2-methoxyethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 781750
• Molecular Formular: C15H25N3OS
• Molecular Mass: 295.4435
• Monoisotopic Mass: 295.17183344
• SMILES: n1c(csc1C)CN1C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1csc(n1)C
• InChI: InChI=1S/C15H25N3OS/c1-12-16-14(11-20-12)9-17-7-13-3-4-15(10-17)18(8-13)5-6-19-2/h11,13,15H,3-10H2,1-2H3/t13-,15+/m0/s1
• InChIKey: JJANNDWDNHPIAF-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(2-methoxyethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(2-methoxyethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-(2-methoxyethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -0.42788312
• Log P: 1.1482022
• Molar Refractivity: 82.6426 cm^3
• Polarizability: 32.405502 Å^3
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.0588343

供应商提供(Chembridge)

• Log P: 0.71
• LOG S: -0.95
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0