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

• ChemBase ID: 606158
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)CNC(=O)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CNC(=O)C
• InChI: InChI=1S/C20H27N3O3/c1-13(24)21-11-18(25)23-12-17(14-3-5-16(26-2)6-4-14)20-19(23)15-7-9-22(20)10-8-15/h3-6,15,17,19-20H,7-12H2,1-2H3,(H,21,24)/t17-,19+,20+/m0/s1
• InChIKey: VUNSYHDPZDBSIA-DFQSSKMNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.033737
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5929675
• LogD (pH = 7.4): -0.81961906
• Log P: 0.0910877
• Molar Refractivity: 98.5743 cm^3
• Polarizability: 38.54884 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: 1.42
• LOG S: -3.02
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4