(2R,3S,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(ethanesulfonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 538029
• Molecular Formular: C18H24N2O4S
• Molecular Mass: 364.45916
• Monoisotopic Mass: 364.14567826
• SMILES: N1(S(=O)(=O)CC)[C@H]2[C@@H]([C@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1
• Canonical SMILES: CCS(=O)(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H24N2O4S/c1-2-25(21,22)20-10-14(13-3-4-15-16(9-13)24-11-23-15)18-17(20)12-5-7-19(18)8-6-12/h3-4,9,12,14,17-18H,2,5-8,10-11H2,1H3/t14-,17-,18-/m1/s1
• InChIKey: RRHGMDHDCVYHJR-ZTFGCOKTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.86301994
• LogD (pH = 7.4): 0.7057454
• Log P: 0.9813117
• Molar Refractivity: 93.5479 cm^3
• Polarizability: 37.730347 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.7
• LOG S: -3.15
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 2