(2R,3R,6R)-5-(cyclopropanesulfonyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 629108
• Molecular Formular: C19H26N2O2S
• Molecular Mass: 346.48694
• Monoisotopic Mass: 346.17149908
• SMILES: S(=O)(=O)(N1[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1)C1CC1
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)S(=O)(=O)C1CC1
• InChI: InChI=1S/C19H26N2O2S/c1-13-2-4-14(5-3-13)17-12-21(24(22,23)16-6-7-16)18-15-8-10-20(11-9-15)19(17)18/h2-5,15-19H,6-12H2,1H3/t17-,18+,19+/m0/s1
• InChIKey: LAPKIKYWBIKQDH-IPMKNSEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-5-(cyclopropanesulfonyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-5-(cyclopropanesulfonyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-1-(cyclopropylsulfonyl)-3-(4-methylphenyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.12661843
• LogD (pH = 7.4): 1.5998474
• Log P: 2.1324453
• Molar Refractivity: 95.4086 cm^3
• Polarizability: 38.10985 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.13
• LOG S: -3.39
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2