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

• ChemBase ID: 404155
• Molecular Formular: C19H26N2O2S
• Molecular Mass: 346.48694
• Monoisotopic Mass: 346.17149908
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc(OC)ccc1)N1CCC2CC1)C(=O)CSC
• Canonical SMILES: CSCC(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)OC
• InChI: InChI=1S/C19H26N2O2S/c1-23-15-5-3-4-14(10-15)16-11-21(17(22)12-24-2)18-13-6-8-20(9-7-13)19(16)18/h3-5,10,13,16,18-19H,6-9,11-12H2,1-2H3/t16-,18-,19-/m1/s1
• InChIKey: KMLRVMYZAXZNLI-BHIYHBOVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.4365012
• LogD (pH = 7.4): 1.2867962
• Log P: 1.8099456
• Molar Refractivity: 98.251 cm^3
• Polarizability: 38.553608 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.81
• LOG S: -4.13
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4