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

• ChemBase ID: 526093
• Molecular Formular: C23H27N3O
• Molecular Mass: 361.47998
• Monoisotopic Mass: 361.2154125
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1)C(=O)c1cc(cnc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cncc(c1)C
• InChI: InChI=1S/C23H27N3O/c1-15-3-5-17(6-4-15)20-14-26(23(27)19-11-16(2)12-24-13-19)21-18-7-9-25(10-8-18)22(20)21/h3-6,11-13,18,20-22H,7-10,14H2,1-2H3/t20-,21+,22+/m0/s1
• InChIKey: ZFAYODWHKZLBGR-BHDDXSALSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.34242913
• LogD (pH = 7.4): 2.1247618
• Log P: 3.017387
• Molar Refractivity: 107.9036 cm^3
• Polarizability: 41.308018 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: 2.72
• LOG S: -4.16
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2