(1R,2R,6S,7S)-N-{2-[(dimethylcarbamoyl)methyl]phenyl}-4-azatricyclo[5.2.1.02,6]decane-4-carboxamide

• ChemBase ID: 818046
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: N1(C(=O)Nc2c(CC(=O)N(C)C)cccc2)C[C@H]2[C@@H](C1)[C@@H]1C[C@H]2CC1
• Canonical SMILES: O=C(N(C)C)Cc1ccccc1NC(=O)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C20H27N3O2/c1-22(2)19(24)10-15-5-3-4-6-18(15)21-20(25)23-11-16-13-7-8-14(9-13)17(16)12-23/h3-6,13-14,16-17H,7-12H2,1-2H3,(H,21,25)/t13-,14+,16-,17+
• InChIKey: VLJDDXWJIDIBCC-MDBPOYHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,6S,7S)-N-{2-[(dimethylcarbamoyl)methyl]phenyl}-4-azatricyclo[5.2.1.0^2,^6]decane-4-carboxamide
• IUPAC Traditional name: (1R,2R,6S,7S)-N-{2-[(dimethylcarbamoyl)methyl]phenyl}-4-azatricyclo[5.2.1.0^2,^6]decane-4-carboxamide
• Synonyms: (1R*,2R*,6S*,7S*)-N-{2-[2-(dimethylamino)-2-oxoethyl]phenyl}-4-azatricyclo[5.2.1.0~2,6~]decane-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 1.8298187
• LogD (pH = 7.4): 1.8298178
• Log P: 1.8298187
• Molar Refractivity: 98.8923 cm^3
• Polarizability: 37.461666 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.035124
• H Acceptors: 2

供应商提供(Chembridge)

• H Donor: 1
• Log P: 1.49
• LOG S: -2.96
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• H Acceptors: 2