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

• ChemBase ID: 632444
• Molecular Formular: C18H24N2O3
• Molecular Mass: 316.39476
• Monoisotopic Mass: 316.17869264
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)COC
• Canonical SMILES: COCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
• InChI: InChI=1S/C18H24N2O3/c1-23-11-16(22)20-10-15(13-3-2-4-14(21)9-13)18-17(20)12-5-7-19(18)8-6-12/h2-4,9,12,15,17-18,21H,5-8,10-11H2,1H3/t15-,17+,18+/m0/s1
• InChIKey: IDBPRMFVYVERGB-CGTJXYLNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.460851
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5494596
• LogD (pH = 7.4): 0.20558052
• Log P: 0.70648104
• Molar Refractivity: 87.7419 cm^3
• Polarizability: 34.27419 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.35
• LOG S: -2.08
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 3