(1S,5R)-N-(3-methylphenyl)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase ID: 834677
• Molecular Formular: C19H22N4O2S
• Molecular Mass: 370.46858
• Monoisotopic Mass: 370.14634696
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Nc3cc(ccc3)C)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: Cc1cccc(c1)NC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C19H22N4O2S/c1-13-3-2-4-15(7-13)21-19(25)22-8-14-5-6-17(10-22)23(18(14)24)9-16-11-26-12-20-16/h2-4,7,11-12,14,17H,5-6,8-10H2,1H3,(H,21,25)/t14-,17+/m0/s1
• InChIKey: OLYPJCUCZWTGOT-WMLDXEAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-N-(3-methylphenyl)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC Traditional name: (1S,5R)-N-(3-methylphenyl)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• Synonyms: (1S*,5R*)-N-(3-methylphenyl)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.41611
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0604482
• LogD (pH = 7.4): 2.0605896
• Log P: 2.0605917
• Molar Refractivity: 101.2758 cm^3
• Polarizability: 38.149155 Å^3
• Polar Surface Area: 65.54 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: 1.01
• LOG S: -2.76
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 3