N-tert-butyl-2-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoacetamide

• ChemBase ID: 626639
• Molecular Formular: C22H31N3O3
• Molecular Mass: 385.49984
• Monoisotopic Mass: 385.23654187
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)C(=O)NC(C)(C)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)C(=O)NC(C)(C)C
• InChI: InChI=1S/C22H31N3O3/c1-22(2,3)23-20(26)21(27)25-13-17(14-5-7-16(28-4)8-6-14)19-18(25)15-9-11-24(19)12-10-15/h5-8,15,17-19H,9-13H2,1-4H3,(H,23,26)/t17-,18+,19+/m0/s1
• InChIKey: XSJQEFXALOPUQO-IPMKNSEASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.824702
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.62938946
• LogD (pH = 7.4): 1.0963261
• Log P: 1.6266582
• Molar Refractivity: 108.0902 cm^3
• Polarizability: 42.2274 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.1
• LOG S: -3.8
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4