N-{4-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-4-oxobutyl}acetamide

• ChemBase ID: 750690
• 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)CCCNC(=O)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CCCNC(=O)C
• InChI: InChI=1S/C22H31N3O3/c1-15(26)23-11-3-4-20(27)25-14-19(16-5-7-18(28-2)8-6-16)22-21(25)17-9-12-24(22)13-10-17/h5-8,17,19,21-22H,3-4,9-14H2,1-2H3,(H,23,26)/t19-,21+,22+/m0/s1
• InChIKey: RXZLQZJSNFPLKC-KSEOMHKRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.830453
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0907326
• LogD (pH = 7.4): -0.3183962
• Log P: 0.6167616
• Molar Refractivity: 108.0287 cm^3
• Polarizability: 42.2274 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.42
• LOG S: -3.22
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6