2-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propane-1,3-diol

• ChemBase ID: 537942
• Molecular Formular: C19H28N2O2
• Molecular Mass: 316.43782
• Monoisotopic Mass: 316.21507815
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1)C(CO)CO
• Canonical SMILES: OCC(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)C)CO
• InChI: InChI=1S/C19H28N2O2/c1-13-2-4-14(5-3-13)17-10-21(16(11-22)12-23)18-15-6-8-20(9-7-15)19(17)18/h2-5,15-19,22-23H,6-12H2,1H3/t17-,18+,19+/m0/s1
• InChIKey: MYLNZGQUNSZDQN-IPMKNSEASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.737164
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.415876
• LogD (pH = 7.4): -1.069338
• Log P: 1.3201323
• Molar Refractivity: 92.3324 cm^3
• Polarizability: 36.219685 Å^3
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.5
• LOG S: -2.63
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 4