N-cyclopropyl-2-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide

• ChemBase ID: 659455
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC)CC(=O)NC1CC1
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)CC(=O)NC1CC1
• InChI: InChI=1S/C20H29N3O2/c1-25-19-8-3-15(4-9-19)10-22-11-16-2-7-18(13-22)23(12-16)14-20(24)21-17-5-6-17/h3-4,8-9,16-18H,2,5-7,10-14H2,1H3,(H,21,24)/t16-,18+/m0/s1
• InChIKey: DXFURSZCECANAJ-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-2-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• IUPAC Traditional name: N-cyclopropyl-2-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• Synonyms: N-cyclopropyl-2-[(1S*,5R*)-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]acetamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 98.9501 cm^3
• Polarizability: 38.858562 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.500879
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5793853
• LogD (pH = 7.4): 0.13613935
• Log P: 1.5344584

供应商提供(Chembridge)

• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 1.92
• LOG S: -3.34