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

• ChemBase ID: 846425
• Molecular Formular: C19H26N2O2S
• Molecular Mass: 346.48694
• Monoisotopic Mass: 346.17149908
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(OC)cccc1)N1CCC2CC1)C(=O)CSC
• Canonical SMILES: CSCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1OC
• InChI: InChI=1S/C19H26N2O2S/c1-23-16-6-4-3-5-14(16)15-11-21(17(22)12-24-2)18-13-7-9-20(10-8-13)19(15)18/h3-6,13,15,18-19H,7-12H2,1-2H3/t15-,18+,19+/m0/s1
• InChIKey: LTFNDUVZAWQBPM-KFKAGJAMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,3R,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-(methylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-[(2R,3R,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-(methylsulfanyl)ethanone
• Synonyms: (3R*,3aR*,7aR*)-3-(2-methoxyphenyl)-1-[(methylthio)acetyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

供应商提供(Chembridge)

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

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.42724034
• LogD (pH = 7.4): 1.2936668
• Log P: 1.8099456
• Molar Refractivity: 98.251 cm^3
• Polarizability: 38.553764 Å^3
• Polar Surface Area: 32.78 Å^2