(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-N-(thiophen-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase ID: 864661
• Molecular Formular: C17H22N4OS2
• Molecular Mass: 362.51278
• Monoisotopic Mass: 362.12350334
• SMILES: N1(C(=O)NCc2sccc2)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1)NCc1cccs1
• InChI: InChI=1S/C17H22N4OS2/c22-17(18-6-16-2-1-5-24-16)21-8-13-3-4-15(21)10-20(7-13)9-14-11-23-12-19-14/h1-2,5,11-13,15H,3-4,6-10H2,(H,18,22)/t13-,15+/m0/s1
• InChIKey: JSYWYJYNWDPDTF-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(1,3-thiazol-4-ylmethyl)-N-(thiophen-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC Traditional name: (1S,5R)-3-(1,3-thiazol-4-ylmethyl)-N-(thiophen-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• Synonyms: (1S*,5R*)-3-(1,3-thiazol-4-ylmethyl)-N-(2-thienylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.600401
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.47484678
• LogD (pH = 7.4): 1.7219455
• Log P: 1.8264923
• Molar Refractivity: 96.5055 cm^3
• Polarizability: 37.209686 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.33
• LOG S: -2.98
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4