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

• ChemBase ID: 844605
• Molecular Formular: C19H24N2O3
• Molecular Mass: 328.40546
• Monoisotopic Mass: 328.17869264
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1c(OC)cccc1)N1CCC2CC1)C(=O)C(=O)C
• Canonical SMILES: COc1ccccc1[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)C(=O)C
• InChI: InChI=1S/C19H24N2O3/c1-12(22)19(23)21-11-15(14-5-3-4-6-16(14)24-2)18-17(21)13-7-9-20(18)10-8-13/h3-6,13,15,17-18H,7-11H2,1-2H3/t15-,17-,18-/m1/s1
• InChIKey: VJHHBXBXEYHGEB-KBAYOESNSA-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]propane-1,2-dione
• IUPAC Traditional name: 1-[(2R,3S,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propane-1,2-dione
• Synonyms: 1-[(2R*,3S*,6R*)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]-1-oxoacetone

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.72576
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.20477106
• LogD (pH = 7.4): 1.2777693
• Log P: 1.4855906
• Molar Refractivity: 91.1168 cm^3
• Polarizability: 35.56755 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.05
• LOG S: -2.49
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3