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

• ChemBase ID: 603088
• Molecular Formular: C19H24N2O4S
• Molecular Mass: 376.46986
• Monoisotopic Mass: 376.14567826
• SMILES: N1(S(=O)(=O)CC=C)[C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1
• Canonical SMILES: C=CCS(=O)(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H24N2O4S/c1-2-9-26(22,23)21-11-15(14-3-4-16-17(10-14)25-12-24-16)19-18(21)13-5-7-20(19)8-6-13/h2-4,10,13,15,18-19H,1,5-9,11-12H2/t15-,18+,19+/m0/s1
• InChIKey: ZILUDBCFJGBIDY-KFKAGJAMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.5143342
• LogD (pH = 7.4): 1.0674342
• Log P: 1.3557535
• Molar Refractivity: 97.962 cm^3
• Polarizability: 39.319977 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.99
• LOG S: -3.49
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 3