(2R,3R,6R)-N,N-dimethyl-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide

• ChemBase ID: 770468
• Molecular Formular: C18H25N3O
• Molecular Mass: 299.4106
• Monoisotopic Mass: 299.19976244
• SMILES: N1(C(=O)N(C)C)[C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)N(C)C
• InChI: InChI=1S/C18H25N3O/c1-19(2)18(22)21-12-15(13-6-4-3-5-7-13)17-16(21)14-8-10-20(17)11-9-14/h3-7,14-17H,8-12H2,1-2H3/t15-,16+,17+/m0/s1
• InChIKey: CTTPPJSQCOEEHY-GVDBMIGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-N,N-dimethyl-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carboxamide
• IUPAC Traditional name: (2R,3R,6R)-N,N-dimethyl-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carboxamide
• Synonyms: (3R*,3aR*,7aR*)-N,N-dimethyl-3-phenylhexahydro-4,7-ethanopyrrolo[3,2-b]pyridine-1(2H)-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.2744279
• LogD (pH = 7.4): 0.49560148
• Log P: 1.4678488
• Molar Refractivity: 87.7777 cm^3
• Polarizability: 34.111965 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.71
• LOG S: -3.7
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 1