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

• ChemBase ID: 558056
• Molecular Formular: C22H23N3O4
• Molecular Mass: 393.43572
• Monoisotopic Mass: 393.16885623
• SMILES: N1(C(=O)c2ncccc2O)[C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1
• Canonical SMILES: Oc1cccnc1C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H23N3O4/c26-16-2-1-7-23-19(16)22(27)25-11-15(14-3-4-17-18(10-14)29-12-28-17)21-20(25)13-5-8-24(21)9-6-13/h1-4,7,10,13,15,20-21,26H,5-6,8-9,11-12H2/t15-,20+,21+/m0/s1
• InChIKey: UZESNPKCNGIMSL-IWMITWMQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.1882453
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.3590124
• LogD (pH = 7.4): 1.7633524
• Log P: 1.6837043
• Molar Refractivity: 105.197 cm^3
• Polarizability: 40.871464 Å^3
• Polar Surface Area: 75.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.6
• LOG S: -4.29
• Polar Surface Area: 75.13 Å^2
• Rotatable Bonds: 2