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

• ChemBase ID: 479194
• 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)NCC(C)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)C(=O)NCC(C)C
• InChI: InChI=1S/C22H31N3O3/c1-14(2)12-23-21(26)22(27)25-13-18(15-4-6-17(28-3)7-5-15)20-19(25)16-8-10-24(20)11-9-16/h4-7,14,16,18-20H,8-13H2,1-3H3,(H,23,26)/t18-,19+,20+/m0/s1
• InChIKey: NJVSFAJOINWIMQ-XUVXKRRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-N-(2-methylpropyl)-2-oxoacetamide
• IUPAC Traditional name: 2-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-N-(2-methylpropyl)-2-oxoacetamide
• Synonyms: N-isobutyl-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: 13.249799
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4390461
• LogD (pH = 7.4): 1.2866708
• Log P: 1.8170017
• Molar Refractivity: 108.0288 cm^3
• Polarizability: 42.2274 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.28
• LOG S: -3.96
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5