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

• ChemBase ID: 666227
• Molecular Formular: C23H26N2O3
• Molecular Mass: 378.46414
• Monoisotopic Mass: 378.1943427
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H26N2O3/c26-18-3-1-2-17(11-18)19-13-25(22-16-6-8-24(9-7-16)23(19)22)12-15-4-5-20-21(10-15)28-14-27-20/h1-5,10-11,16,19,22-23,26H,6-9,12-14H2/t19-,22+,23+/m0/s1
• InChIKey: IMTPCKONDNTQRV-WWPVKYPJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.172813
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.41749325
• LogD (pH = 7.4): 1.0185913
• Log P: 2.735643
• Molar Refractivity: 107.3968 cm^3
• Polarizability: 42.189957 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