(1S,5R)-3-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 723804
• Molecular Formular: C18H23N5OS
• Molecular Mass: 357.47312
• Monoisotopic Mass: 357.16233138
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1nc(sc1)NC)Cc1ncccc1
• Canonical SMILES: CNc1scc(n1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C18H23N5OS/c1-19-18-21-15(12-25-18)9-22-8-13-5-6-16(11-22)23(17(13)24)10-14-4-2-3-7-20-14/h2-4,7,12-13,16H,5-6,8-11H2,1H3,(H,19,21)/t13-,16+/m0/s1
• InChIKey: WUOATAXXDUASGT-XJKSGUPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.68755
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.17231256
• LogD (pH = 7.4): 1.1137666
• Log P: 1.1578777
• Molar Refractivity: 98.4322 cm^3
• Polarizability: 37.633347 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.14
• LOG S: -1.94
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5