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

• ChemBase ID: 636213
• Molecular Formular: C23H25FN2O2
• Molecular Mass: 380.4552032
• Monoisotopic Mass: 380.19000627
• SMILES: N1(C(=O)c2c(F)cccc2)[C@H]2[C@@H]([C@H](C1)c1c(OC)cccc1)N1CCC2CC1
• Canonical SMILES: COc1ccccc1[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccccc1F
• InChI: InChI=1S/C23H25FN2O2/c1-28-20-9-5-3-6-16(20)18-14-26(23(27)17-7-2-4-8-19(17)24)21-15-10-12-25(13-11-15)22(18)21/h2-9,15,18,21-22H,10-14H2,1H3/t18-,21-,22-/m1/s1
• InChIKey: CFHHYDCAHZHMIP-STZQEDGTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9318164
• LogD (pH = 7.4): 2.6588655
• Log P: 3.1932473
• Molar Refractivity: 106.6577 cm^3
• Polarizability: 40.839314 Å^3
• Polar Surface Area: 32.78 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: 2.51
• LOG S: -4.12
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3