3-{[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl}phenol

• ChemBase ID: 664077
• Molecular Formular: C23H26N2O3
• Molecular Mass: 378.46414
• Monoisotopic Mass: 378.1943427
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)Cc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H26N2O3/c26-18-3-1-2-15(10-18)12-25-13-19(17-4-5-20-21(11-17)28-14-27-20)23-22(25)16-6-8-24(23)9-7-16/h1-5,10-11,16,19,22-23,26H,6-9,12-14H2/t19-,22+,23+/m0/s1
• InChIKey: TVIDQNCFGSDWOU-WWPVKYPJSA-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]undecan-5-yl]methyl}phenol
• IUPAC Traditional name: 3-{[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]methyl}phenol
• Synonyms: 3-{[(3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]methyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.077626
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.35455406
• LogD (pH = 7.4): 1.0979933
• Log P: 2.4029677
• Molar Refractivity: 107.3968 cm^3
• Polarizability: 42.189636 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.8
• LOG S: -2.76
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 3