(2R,3R,6R)-3-(4-fluorophenyl)-5-[2-(methylsulfanyl)pyridine-3-carbonyl]-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 429261
• Molecular Formular: C22H24FN3OS
• Molecular Mass: 397.5088632
• Monoisotopic Mass: 397.16241162
• SMILES: N1(C(=O)c2c(nccc2)SC)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1
• Canonical SMILES: CSc1ncccc1C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F
• InChI: InChI=1S/C22H24FN3OS/c1-28-21-17(3-2-10-24-21)22(27)26-13-18(14-4-6-16(23)7-5-14)20-19(26)15-8-11-25(20)12-9-15/h2-7,10,15,18-20H,8-9,11-13H2,1H3/t18-,19+,20+/m0/s1
• InChIKey: JBKRUANNFSQXLQ-XUVXKRRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-3-(4-fluorophenyl)-5-[2-(methylsulfanyl)pyridine-3-carbonyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-3-(4-fluorophenyl)-5-[2-(methylsulfanyl)pyridine-3-carbonyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3R*,6R*)-3-(4-fluorophenyl)-5-{[2-(methylthio)pyridin-3-yl]carbonyl}-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.01983
• LogD (pH = 7.4): 2.7635803
• Log P: 3.3559208
• Molar Refractivity: 111.11 cm^3
• Polarizability: 42.331394 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.04
• LOG S: -4.69
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3