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

• ChemBase ID: 760472
• Molecular Formular: C19H26N2O4
• Molecular Mass: 346.42074
• Monoisotopic Mass: 346.18925732
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(CO)CO
• Canonical SMILES: OCC(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)CO
• InChI: InChI=1S/C19H26N2O4/c22-9-14(10-23)21-8-15(13-1-2-16-17(7-13)25-11-24-16)19-18(21)12-3-5-20(19)6-4-12/h1-2,7,12,14-15,18-19,22-23H,3-6,8-11H2/t15-,18+,19+/m0/s1
• InChIKey: OOBRLGZJMWMTJI-KFKAGJAMSA-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]undecan-5-yl]propane-1,3-diol
• IUPAC Traditional name: 2-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propane-1,3-diol
• Synonyms: 2-[(3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]propane-1,3-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.737663
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.9863553
• LogD (pH = 7.4): -1.3985592
• Log P: 0.42994437
• Molar Refractivity: 93.0581 cm^3
• Polarizability: 36.930176 Å^3
• Polar Surface Area: 65.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.9
• LOG S: -2.34
• Polar Surface Area: 65.4 Å^2
• Rotatable Bonds: 4