(1S,5R)-10-oxo-N-[3-(1,3-thiazol-4-yl)phenyl]-3,9-diazabicyclo[3.3.2]decane-3-carboxamide

• ChemBase ID: 330413
• Molecular Formular: C18H20N4O2S
• Molecular Mass: 356.442
• Monoisotopic Mass: 356.1306969
• SMILES: N1(C(=O)Nc2cc(c3ncsc3)ccc2)C[C@@H]2C(=O)N[C@H](C1)CCC2
• Canonical SMILES: O=C(N1C[C@@H]2CCC[C@H](C1)C(=O)N2)Nc1cccc(c1)c1ncsc1
• InChI: InChI=1S/C18H20N4O2S/c23-17-13-4-2-6-15(20-17)9-22(8-13)18(24)21-14-5-1-3-12(7-14)16-10-25-11-19-16/h1,3,5,7,10-11,13,15H,2,4,6,8-9H2,(H,20,23)(H,21,24)/t13-,15+/m1/s1
• InChIKey: VKZTWAVVBNRGKQ-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-10-oxo-N-[3-(1,3-thiazol-4-yl)phenyl]-3,9-diazabicyclo[3.3.2]decane-3-carboxamide
• IUPAC Traditional name: (1S,5R)-10-oxo-N-[3-(1,3-thiazol-4-yl)phenyl]-3,9-diazabicyclo[3.3.2]decane-3-carboxamide
• Synonyms: (1S*,5R*)-10-oxo-N-[3-(1,3-thiazol-4-yl)phenyl]-3,9-diazabicyclo[3.3.2]decane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.127553
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9951265
• LogD (pH = 7.4): 1.9951919
• Log P: 1.9951936
• Molar Refractivity: 96.6127 cm^3
• Polarizability: 37.711426 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.05
• LOG S: -2.7
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 2