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

• ChemBase ID: 597214
• Molecular Formular: C19H28N2O3
• Molecular Mass: 332.43722
• Monoisotopic Mass: 332.20999277
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(OC)cccc1)N1CCC2CC1)C(CO)CO
• Canonical SMILES: OCC(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1OC)CO
• InChI: InChI=1S/C19H28N2O3/c1-24-17-5-3-2-4-15(17)16-10-21(14(11-22)12-23)18-13-6-8-20(9-7-13)19(16)18/h2-5,13-14,16,18-19,22-23H,6-12H2,1H3/t16-,18+,19+/m0/s1
• InChIKey: GVCZCBDAWKBDLL-QXAKKESOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R,3R,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propane-1,3-diol
• IUPAC Traditional name: 2-[(2R,3R,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propane-1,3-diol
• Synonyms: 2-[(3R*,3aR*,7aR*)-3-(2-methoxyphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]propane-1,3-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.737601
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.8556147
• LogD (pH = 7.4): -1.3149878
• Log P: 0.6490396
• Molar Refractivity: 93.7544 cm^3
• Polarizability: 36.971153 Å^3
• Polar Surface Area: 56.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.95
• LOG S: -2.28
• Polar Surface Area: 56.17 Å^2
• Rotatable Bonds: 5