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

• ChemBase ID: 411201
• Molecular Formular: C20H28N2O4S
• Molecular Mass: 392.51232
• Monoisotopic Mass: 392.17697839
• SMILES: N1(S(=O)(=O)CCCC)[C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1
• Canonical SMILES: CCCCS(=O)(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H28N2O4S/c1-2-3-10-27(23,24)22-12-16(15-4-5-17-18(11-15)26-13-25-17)20-19(22)14-6-8-21(20)9-7-14/h4-5,11,14,16,19-20H,2-3,6-10,12-13H2,1H3/t16-,19+,20+/m0/s1
• InChIKey: QDKJHTSJOIVXQD-PWIZWCRZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.10407118
• LogD (pH = 7.4): 1.6728365
• Log P: 1.9484028
• Molar Refractivity: 102.6729 cm^3
• Polarizability: 41.401375 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.76
• LOG S: -4.26
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 4