N-methyl-4-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]pyridin-2-amine

• ChemBase ID: 598291
• Molecular Formular: C23H28N4O
• Molecular Mass: 376.49462
• Monoisotopic Mass: 376.22631154
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1)C(=O)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)C
• InChI: InChI=1S/C23H28N4O/c1-15-3-5-16(6-4-15)19-14-27(21-17-8-11-26(12-9-17)22(19)21)23(28)18-7-10-25-20(13-18)24-2/h3-7,10,13,17,19,21-22H,8-9,11-12,14H2,1-2H3,(H,24,25)/t19-,21+,22+/m0/s1
• InChIKey: MWFZKLORKRXQLB-KSEOMHKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]pyridin-2-amine
• IUPAC Traditional name: N-methyl-4-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]pyridin-2-amine
• Synonyms: N-methyl-4-{[(3R*,3aR*,7aR*)-3-(4-methylphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]carbonyl}pyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.20608939
• LogD (pH = 7.4): 1.6296617
• Log P: 2.5712013
• Molar Refractivity: 113.3697 cm^3
• Polarizability: 42.518795 Å^3
• Polar Surface Area: 48.47 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: 2.86
• LOG S: -4.39
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 3