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

• ChemBase ID: 516708
• Molecular Formular: C19H24N4OS
• Molecular Mass: 356.48506
• Monoisotopic Mass: 356.16708241
• SMILES: N1(C(=O)Nc2ccc(cc2)C)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: Cc1ccc(cc1)NC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C19H24N4OS/c1-14-2-5-16(6-3-14)21-19(24)23-9-15-4-7-18(23)11-22(8-15)10-17-12-25-13-20-17/h2-3,5-6,12-13,15,18H,4,7-11H2,1H3,(H,21,24)/t15-,18+/m0/s1
• InChIKey: DWASRTWZXVHRLH-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.760552
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5567912
• LogD (pH = 7.4): 2.6513734
• Log P: 2.7201276
• Molar Refractivity: 101.6026 cm^3
• Polarizability: 38.4359 Å^3
• Polar Surface Area: 48.47 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: 1.77
• LOG S: -3.31
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 3