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

• ChemBase ID: 766509
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: N1(c2nc(ccn2)C)[C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1
• Canonical SMILES: Cc1ccnc(n1)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H24N4O2/c1-13-4-7-22-21(23-13)25-11-16(15-2-3-17-18(10-15)27-12-26-17)20-19(25)14-5-8-24(20)9-6-14/h2-4,7,10,14,16,19-20H,5-6,8-9,11-12H2,1H3/t16-,19+,20+/m0/s1
• InChIKey: KZMBMTLMJKHSMB-PWIZWCRZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.15784833
• LogD (pH = 7.4): 1.6166527
• Log P: 2.5281475
• Molar Refractivity: 102.5036 cm^3
• Polarizability: 39.336594 Å^3
• Polar Surface Area: 50.72 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: 3.91
• LOG S: -4.19
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 2