(1S,5R)-3-[(dimethylcarbamoyl)methyl]-N-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase ID: 398150
• Molecular Formular: C19H27FN4O2
• Molecular Mass: 362.4416832
• Monoisotopic Mass: 362.21180434
• SMILES: N1(C(=O)NCc2ccc(F)cc2)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)N1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N(C)C
• InChI: InChI=1S/C19H27FN4O2/c1-22(2)18(25)13-23-10-15-5-8-17(12-23)24(11-15)19(26)21-9-14-3-6-16(20)7-4-14/h3-4,6-7,15,17H,5,8-13H2,1-2H3,(H,21,26)/t15-,17+/m0/s1
• InChIKey: HKTGDUYDKOOHLH-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[(dimethylcarbamoyl)methyl]-N-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC Traditional name: (1S,5R)-3-[(dimethylcarbamoyl)methyl]-N-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• Synonyms: (1S*,5R*)-3-[2-(dimethylamino)-2-oxoethyl]-N-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.567125
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0685731
• LogD (pH = 7.4): 0.4651049
• Log P: 0.709968
• Molar Refractivity: 98.2334 cm^3
• Polarizability: 37.576797 Å^3
• Polar Surface Area: 55.89 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: 1.34
• LOG S: -2.99
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 4