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

• ChemBase ID: 718353
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)c1[nH]ccc1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)c1ccc[nH]1
• InChI: InChI=1S/C21H23N3O3/c25-21(16-2-1-7-22-16)24-11-15(14-3-4-17-18(10-14)27-12-26-17)20-19(24)13-5-8-23(20)9-6-13/h1-4,7,10,13,15,19-20,22H,5-6,8-9,11-12H2/t15-,19+,20+/m0/s1
• InChIKey: BZNNRAXCCAFVRH-CWFSZBLJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.751243
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4324403
• LogD (pH = 7.4): 1.2951828
• Log P: 1.8313353
• Molar Refractivity: 100.3813 cm^3
• Polarizability: 38.8519 Å^3
• Polar Surface Area: 57.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.99
• LOG S: -2.71
• Polar Surface Area: 57.8 Å^2
• Rotatable Bonds: 2