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

• ChemBase ID: 491380
• Molecular Formular: C19H24N4OS
• Molecular Mass: 356.48506
• Monoisotopic Mass: 356.16708241
• SMILES: N1(C(=O)NCc2ccccc2)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1)NCc1ccccc1
• InChI: InChI=1S/C19H24N4OS/c24-19(20-8-15-4-2-1-3-5-15)23-10-16-6-7-18(23)12-22(9-16)11-17-13-25-14-21-17/h1-5,13-14,16,18H,6-12H2,(H,20,24)/t16-,18+/m0/s1
• InChIKey: UDMJXUOTXFWNKE-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.823768
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.74979085
• LogD (pH = 7.4): 1.8447806
• Log P: 1.9136109
• Molar Refractivity: 99.6156 cm^3
• Polarizability: 38.522423 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: 1.65
• LOG S: -3.21
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4