(1S,5R)-3-[(dimethylcarbamoyl)methyl]-N-(2,3-dimethylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase ID: 827112
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: N1(C(=O)Nc2c(c(ccc2)C)C)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)Nc1cccc(c1C)C
• InChI: InChI=1S/C20H30N4O2/c1-14-6-5-7-18(15(14)2)21-20(26)24-11-16-8-9-17(24)12-23(10-16)13-19(25)22(3)4/h5-7,16-17H,8-13H2,1-4H3,(H,21,26)/t16-,17+/m0/s1
• InChIKey: OKEZDRBZZDZYJH-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.579986
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.10891543
• LogD (pH = 7.4): 1.6424534
• Log P: 1.8872042
• Molar Refractivity: 105.0452 cm^3
• Polarizability: 39.566624 Å^3
• Polar Surface Area: 55.89 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: 1.87
• LOG S: -3.41
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 3