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

• ChemBase ID: 850775
• Molecular Formular: C18H23N3S
• Molecular Mass: 313.46032
• Monoisotopic Mass: 313.16126875
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)C)Cc1sc(nc1)c1ccccc1
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C18H23N3S/c1-20-10-14-7-8-16(12-20)21(11-14)13-17-9-19-18(22-17)15-5-3-2-4-6-15/h2-6,9,14,16H,7-8,10-13H2,1H3/t14-,16+/m0/s1
• InChIKey: DFXNJSUNBGPFOX-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.2966733
• LogD (pH = 7.4): 0.9496791
• Log P: 3.1478508
• Molar Refractivity: 102.5663 cm^3
• Polarizability: 36.569187 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.11
• LOG S: -3.13
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3