(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-[2-(methylsulfanyl)pyrimidin-4-yl]-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 786949
• Molecular Formular: C21H24N4O2S
• Molecular Mass: 396.50586
• Monoisotopic Mass: 396.16199703
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)c1nc(ncc1)SC
• Canonical SMILES: CSc1nccc(n1)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H24N4O2S/c1-28-21-22-7-4-18(23-21)25-11-15(14-2-3-16-17(10-14)27-12-26-16)20-19(25)13-5-8-24(20)9-6-13/h2-4,7,10,13,15,19-20H,5-6,8-9,11-12H2,1H3/t15-,19+,20+/m0/s1
• InChIKey: OISMHWGCRIPMHB-CWFSZBLJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.75689733
• LogD (pH = 7.4): 2.6741066
• Log P: 3.6194518
• Molar Refractivity: 110.9845 cm^3
• Polarizability: 42.488037 Å^3
• Polar Surface Area: 50.72 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: 3.71
• LOG S: -4.25
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 3