1-[(2R,3S,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-(propan-2-yloxy)ethan-1-one

• ChemBase ID: 325923
• Molecular Formular: C21H30N2O3
• Molecular Mass: 358.4745
• Monoisotopic Mass: 358.22564283
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1c(OC)cccc1)N1CCC2CC1)C(=O)COC(C)C
• Canonical SMILES: COc1ccccc1[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)COC(C)C
• InChI: InChI=1S/C21H30N2O3/c1-14(2)26-13-19(24)23-12-17(16-6-4-5-7-18(16)25-3)21-20(23)15-8-10-22(21)11-9-15/h4-7,14-15,17,20-21H,8-13H2,1-3H3/t17-,20-,21-/m1/s1
• InChIKey: JUTDEUIVRAEJCT-DUXKGJEZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,3S,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-(propan-2-yloxy)ethan-1-one
• IUPAC Traditional name: 2-isopropoxy-1-[(2R,3S,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethanone
• Synonyms: (2R*,3S*,6R*)-5-(isopropoxyacetyl)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.756605
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6024807
• LogD (pH = 7.4): 1.1522151
• Log P: 1.7956324
• Molar Refractivity: 101.3916 cm^3
• Polarizability: 39.86625 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.88
• LOG S: -4.27
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5