(1S,5R)-3-acetyl-N-(5-chloro-2-methoxyphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase ID: 484517
• Molecular Formular: C17H22ClN3O3
• Molecular Mass: 351.82788
• Monoisotopic Mass: 351.13496926
• SMILES: N1(C(=O)Nc2cc(ccc2OC)Cl)[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: COc1ccc(cc1NC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C)Cl
• InChI: InChI=1S/C17H22ClN3O3/c1-11(22)20-8-12-3-5-14(10-20)21(9-12)17(23)19-15-7-13(18)4-6-16(15)24-2/h4,6-7,12,14H,3,5,8-10H2,1-2H3,(H,19,23)/t12-,14+/m0/s1
• InChIKey: DXDGHSRHHUSIKY-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-acetyl-N-(5-chloro-2-methoxyphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC Traditional name: (1S,5R)-3-acetyl-N-(5-chloro-2-methoxyphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• Synonyms: (1S*,5R*)-3-acetyl-N-(5-chloro-2-methoxyphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.682302
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4152359
• LogD (pH = 7.4): 1.4152147
• Log P: 1.4152362
• Molar Refractivity: 92.8018 cm^3
• Polarizability: 35.270348 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.02
• LOG S: -3.49
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2