(1S,6R)-3-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-3,9-diazabicyclo[4.2.1]nonane

• ChemBase ID: 758137
• Molecular Formular: C15H20N4S
• Molecular Mass: 288.4111
• Monoisotopic Mass: 288.14086766
• SMILES: n1(c2nccs2)c(CN2C[C@H]3N[C@@H](CC2)CC3)ccc1
• Canonical SMILES: c1csc(n1)n1cccc1CN1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C15H20N4S/c1-2-14(19(7-1)15-16-6-9-20-15)11-18-8-5-12-3-4-13(10-18)17-12/h1-2,6-7,9,12-13,17H,3-5,8,10-11H2/t12-,13+/m1/s1
• InChIKey: WPCZXJWPWLHKNB-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-3-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-3,9-diazabicyclo[4.2.1]nonane
• IUPAC Traditional name: (1S,6R)-3-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}-3,9-diazabicyclo[4.2.1]nonane
• Synonyms: (1S*,6R*)-3-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-3,9-diazabicyclo[4.2.1]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4439255
• LogD (pH = 7.4): -0.90229833
• Log P: 2.188568
• Molar Refractivity: 91.4145 cm^3
• Polarizability: 31.738438 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.74
• LOG S: -1.78
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 3