(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-N-ethyl-N-methyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-sulfonamide

• ChemBase ID: 579692
• Molecular Formular: C19H27N3O4S
• Molecular Mass: 393.50038
• Monoisotopic Mass: 393.17222736
• SMILES: S(=O)(=O)(N1[C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)N(CC)C
• Canonical SMILES: CCN(S(=O)(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C19H27N3O4S/c1-3-20(2)27(23,24)22-11-15(14-4-5-16-17(10-14)26-12-25-16)19-18(22)13-6-8-21(19)9-7-13/h4-5,10,13,15,18-19H,3,6-9,11-12H2,1-2H3/t15-,18+,19+/m0/s1
• InChIKey: BIBRQFCWUXINJA-KFKAGJAMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.96721625
• LogD (pH = 7.4): 0.57147133
• Log P: 0.82042015
• Molar Refractivity: 101.9922 cm^3
• Polarizability: 41.09469 Å^3
• Polar Surface Area: 62.32 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: 1.43
• LOG S: -2.28
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 2