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

• ChemBase ID: 404173
• Molecular Formular: C19H24N2O4S
• Molecular Mass: 376.46986
• Monoisotopic Mass: 376.14567826
• SMILES: S(=O)(=O)(N1[C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C1CC1
• Canonical SMILES: O=S(=O)(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)C1CC1
• InChI: InChI=1S/C19H24N2O4S/c22-26(23,14-2-3-14)21-10-15(13-1-4-16-17(9-13)25-11-24-16)19-18(21)12-5-7-20(19)8-6-12/h1,4,9,12,14-15,18-19H,2-3,5-8,10-11H2/t15-,18+,19+/m0/s1
• InChIKey: WUTZPYKXSIJLBG-KFKAGJAMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.57114625
• LogD (pH = 7.4): 0.98145753
• Log P: 1.2422575
• Molar Refractivity: 96.1343 cm^3
• Polarizability: 38.846092 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: 2.53
• LOG S: -3.1
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 2