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

• ChemBase ID: 397560
• Molecular Formular: C19H26N2O4S
• Molecular Mass: 378.48574
• Monoisotopic Mass: 378.16132832
• SMILES: N1(S(=O)(=O)C(C)C)[C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1
• Canonical SMILES: CC(S(=O)(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C19H26N2O4S/c1-12(2)26(22,23)21-10-15(14-3-4-16-17(9-14)25-11-24-16)19-18(21)13-5-7-20(19)8-6-13/h3-4,9,12-13,15,18-19H,5-8,10-11H2,1-2H3/t15-,18+,19+/m0/s1
• InChIKey: XKOJIFWXDCLWEK-KFKAGJAMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.2633279
• LogD (pH = 7.4): 1.2892759
• Log P: 1.5500759
• Molar Refractivity: 98.0905 cm^3
• Polarizability: 39.565403 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: 3.05
• LOG S: -3.56
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 2