(2R,3R,6R)-3-(4-methylphenyl)-5-(3-methylpyridine-2-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 450900
• Molecular Formular: C23H27N3O
• Molecular Mass: 361.47998
• Monoisotopic Mass: 361.2154125
• SMILES: N1(C(=O)c2ncccc2C)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ncccc1C
• InChI: InChI=1S/C23H27N3O/c1-15-5-7-17(8-6-15)19-14-26(23(27)20-16(2)4-3-11-24-20)21-18-9-12-25(13-10-18)22(19)21/h3-8,11,18-19,21-22H,9-10,12-14H2,1-2H3/t19-,21+,22+/m0/s1
• InChIKey: VLCUXKCQNFYBKQ-KSEOMHKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-3-(4-methylphenyl)-5-(3-methylpyridine-2-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-3-(4-methylphenyl)-5-(3-methylpyridine-2-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-3-(4-methylphenyl)-1-[(3-methylpyridin-2-yl)carbonyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7764089
• LogD (pH = 7.4): 2.55053
• Log P: 3.4032373
• Molar Refractivity: 107.5316 cm^3
• Polarizability: 41.313828 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.0
• LOG S: -4.4
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2