1-[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-(methylsulfanyl)ethan-1-one

• ChemBase ID: 691776
• Molecular Formular: C18H22F2N2OS
• Molecular Mass: 352.4418864
• Monoisotopic Mass: 352.14209077
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)C(=O)CSC
• Canonical SMILES: CSCC(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C18H22F2N2OS/c1-24-10-15(23)22-9-13(12-3-2-4-14(19)16(12)20)18-17(22)11-5-7-21(18)8-6-11/h2-4,11,13,17-18H,5-10H2,1H3/t13-,17-,18-/m1/s1
• InChIKey: WWHXAIYEPRIBMR-FSPWUOQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-(methylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-(methylsulfanyl)ethanone
• Synonyms: (2R*,3S*,6R*)-3-(2,3-difluorophenyl)-5-[(methylthio)acetyl]-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8193906
• LogD (pH = 7.4): 2.1285818
• Log P: 2.2530208
• Molar Refractivity: 92.2206 cm^3
• Polarizability: 35.394627 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.9
• LOG S: -4.25
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3