(1S,5R)-N-(4-chloro-2-methylphenyl)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase ID: 445868
• Molecular Formular: C19H24ClN3O2
• Molecular Mass: 361.86576
• Monoisotopic Mass: 361.1557047
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Nc3c(cc(cc3)Cl)C)C[C@H]1CC2)CC1CC1
• Canonical SMILES: Clc1ccc(c(c1)C)NC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C19H24ClN3O2/c1-12-8-15(20)5-7-17(12)21-19(25)22-10-14-4-6-16(11-22)23(18(14)24)9-13-2-3-13/h5,7-8,13-14,16H,2-4,6,9-11H2,1H3,(H,21,25)/t14-,16+/m0/s1
• InChIKey: JXHLOPOUOLNWBD-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-N-(4-chloro-2-methylphenyl)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC Traditional name: (1S,5R)-N-(4-chloro-2-methylphenyl)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• Synonyms: (1S*,5R*)-N-(4-chloro-2-methylphenyl)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.555454
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9804752
• LogD (pH = 7.4): 2.9804757
• Log P: 2.980476
• Molar Refractivity: 98.7238 cm^3
• Polarizability: 37.436996 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.89
• LOG S: -4.31
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3