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

• ChemBase ID: 502860
• Molecular Formular: C23H27N3O2
• Molecular Mass: 377.47938
• Monoisotopic Mass: 377.21032712
• SMILES: N1(C(=O)c2c(nccc2)C)[C@H]2[C@@H]([C@H](C1)c1cc(OC)ccc1)N1CCC2CC1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cccnc1C
• InChI: InChI=1S/C23H27N3O2/c1-15-19(7-4-10-24-15)23(27)26-14-20(17-5-3-6-18(13-17)28-2)22-21(26)16-8-11-25(22)12-9-16/h3-7,10,13,16,20-22H,8-9,11-12,14H2,1-2H3/t20-,21-,22-/m1/s1
• InChIKey: MFDFFRPXTRDRDX-YPAWHYETSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-3-(3-methoxyphenyl)-5-(2-methylpyridine-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3S,6R)-3-(3-methoxyphenyl)-5-(2-methylpyridine-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3S*,6R*)-3-(3-methoxyphenyl)-5-[(2-methyl-3-pyridinyl)carbonyl]-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.3844735
• LogD (pH = 7.4): 1.3835804
• Log P: 1.9642432
• Molar Refractivity: 108.8759 cm^3
• Polarizability: 42.053066 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.17
• LOG S: -3.81
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3