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

• ChemBase ID: 480676
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)c1[nH]cc(c1)C
• Canonical SMILES: Cc1c[nH]c(c1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H25N3O3/c1-13-8-17(23-10-13)22(26)25-11-16(15-2-3-18-19(9-15)28-12-27-18)21-20(25)14-4-6-24(21)7-5-14/h2-3,8-10,14,16,20-21,23H,4-7,11-12H2,1H3/t16-,20+,21+/m0/s1
• InChIKey: LLLXXLHCWJGCDS-ZLGUVYLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(4-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-(4-methyl-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-[(4-methyl-1H-pyrrol-2-yl)carbonyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.731525
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.08389611
• LogD (pH = 7.4): 1.8108051
• Log P: 2.3447568
• Molar Refractivity: 105.4225 cm^3
• Polarizability: 40.61344 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: 1.45
• LOG S: -3.21
• Polar Surface Area: 57.8 Å^2
• Rotatable Bonds: 2