(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(1-methyl-1H-pyrrole-2-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 676652
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: N1(C(=O)c2n(ccc2)C)[C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1
• Canonical SMILES: Cn1cccc1C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H25N3O3/c1-23-8-2-3-17(23)22(26)25-12-16(15-4-5-18-19(11-15)28-13-27-18)21-20(25)14-6-9-24(21)10-7-14/h2-5,8,11,14,16,20-21H,6-7,9-10,12-13H2,1H3/t16-,20+,21+/m0/s1
• InChIKey: UESPEYKCIGVMJP-ZLGUVYLKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.5226753
• Log P: 2.0550115
• Molar Refractivity: 105.278 cm^3
• Polarizability: 40.610374 Å^3
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.20370473

供应商提供(Chembridge)

• Log P: 1.45
• LOG S: -3.21
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 0