3-ethoxy-1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one

• ChemBase ID: 491091
• Molecular Formular: C20H28N2O3
• Molecular Mass: 344.44792
• Monoisotopic Mass: 344.20999277
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)CCOCC
• Canonical SMILES: CCOCCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
• InChI: InChI=1S/C20H28N2O3/c1-2-25-11-8-18(24)22-13-17(15-4-3-5-16(23)12-15)20-19(22)14-6-9-21(20)10-7-14/h3-5,12,14,17,19-20,23H,2,6-11,13H2,1H3/t17-,19+,20+/m0/s1
• InChIKey: VRPJLPNJENIWSU-DFQSSKMNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.465014
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0561029
• LogD (pH = 7.4): 0.70989805
• Log P: 1.2898192
• Molar Refractivity: 97.1899 cm^3
• Polarizability: 37.953777 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 2.05
• LOG S: -2.88