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

• ChemBase ID: 647230
• Molecular Formular: C17H22N2O4S
• Molecular Mass: 350.43258
• Monoisotopic Mass: 350.13002819
• SMILES: N1(S(=O)(=O)C)[C@H]2[C@@H]([C@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1
• Canonical SMILES: CS(=O)(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H22N2O4S/c1-24(20,21)19-9-13(12-2-3-14-15(8-12)23-10-22-14)17-16(19)11-4-6-18(17)7-5-11/h2-3,8,11,13,16-17H,4-7,9-10H2,1H3/t13-,16-,17-/m1/s1
• InChIKey: YKPNLLFQTCOEEF-KBRIMQKVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.4072778
• LogD (pH = 7.4): 0.17918356
• Log P: 0.47231448
• Molar Refractivity: 88.6755 cm^3
• Polarizability: 35.89632 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.17
• LOG S: -2.6
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 1