2-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[2-(2-methoxyphenyl)ethyl]acetamide

• ChemBase ID: 637533
• Molecular Formular: C20H28N2O2
• Molecular Mass: 328.44852
• Monoisotopic Mass: 328.21507815
• SMILES: N1(C[C@H]2[C@H]([C@@H]3C[C@H]2CC3)C1)CC(=O)NCCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCNC(=O)CN1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C20H28N2O2/c1-24-19-5-3-2-4-14(19)8-9-21-20(23)13-22-11-17-15-6-7-16(10-15)18(17)12-22/h2-5,15-18H,6-13H2,1H3,(H,21,23)/t15-,16+,17-,18+
• InChIKey: FYRWZIPVXQDUDE-USTZCAOPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-N-[2-(2-methoxyphenyl)ethyl]acetamide
• IUPAC Traditional name: 2-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-N-[2-(2-methoxyphenyl)ethyl]acetamide
• Synonyms: 2-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl]-N-[2-(2-methoxyphenyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.612588
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9369492
• LogD (pH = 7.4): 0.7287051
• Log P: 2.1672475
• Molar Refractivity: 95.2004 cm^3
• Polarizability: 37.334515 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.63
• LOG S: -4.7
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6