(2R,3R,6R)-3-(4-methoxyphenyl)-5-(propane-2-sulfonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 428878
• Molecular Formular: C19H28N2O3S
• Molecular Mass: 364.50222
• Monoisotopic Mass: 364.18206377
• SMILES: N1(S(=O)(=O)C(C)C)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)S(=O)(=O)C(C)C
• InChI: InChI=1S/C19H28N2O3S/c1-13(2)25(22,23)21-12-17(14-4-6-16(24-3)7-5-14)19-18(21)15-8-10-20(19)11-9-15/h4-7,13,15,17-19H,8-12H2,1-3H3/t17-,18+,19+/m0/s1
• InChIKey: LWMYVCSIGWCFSM-IPMKNSEASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.33240637
• LogD (pH = 7.4): 1.347212
• Log P: 1.7691711
• Molar Refractivity: 98.7868 cm^3
• Polarizability: 39.595783 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.1
• LOG S: -3.5
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3