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

• ChemBase ID: 629501
• Molecular Formular: C23H24N2O4
• Molecular Mass: 392.44766
• Monoisotopic Mass: 392.17360726
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H24N2O4/c26-17-3-1-2-16(10-17)23(27)25-12-18(15-4-5-19-20(11-15)29-13-28-19)22-21(25)14-6-8-24(22)9-7-14/h1-5,10-11,14,18,21-22,26H,6-9,12-13H2/t18-,21+,22+/m0/s1
• InChIKey: VICFKQIFJABRFC-VLCRHTCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]phenol
• IUPAC Traditional name: 3-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]phenol
• Synonyms: 3-{[(3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]carbonyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.853821
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.28927678
• LogD (pH = 7.4): 1.994943
• Log P: 2.2702346
• Molar Refractivity: 107.7259 cm^3
• Polarizability: 41.741993 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.48
• LOG S: -3.6
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 2