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

• ChemBase ID: 318027
• Molecular Formular: C18H26N2O3S
• Molecular Mass: 350.47564
• Monoisotopic Mass: 350.1664137
• SMILES: N1(S(=O)(=O)CC)[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)CC
• InChI: InChI=1S/C18H26N2O3S/c1-3-24(21,22)20-12-16(13-4-6-15(23-2)7-5-13)18-17(20)14-8-10-19(18)11-9-14/h4-7,14,16-18H,3,8-12H2,1-2H3/t16-,17+,18+/m0/s1
• InChIKey: BBPBEOREZXWIKO-RCCFBDPRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.94215643
• LogD (pH = 7.4): 0.75118655
• Log P: 1.2004069
• Molar Refractivity: 94.2442 cm^3
• Polarizability: 37.756775 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: 2.75
• LOG S: -3.1
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3