N,N-dimethyl-2-[(1S,5R)-6-(7-methyl-1-benzofuran-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

• ChemBase ID: 612204
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: c1(C(=O)N2[C@H]3CN(CC(=O)N(C)C)C[C@@H](C2)CC3)oc2c(c1)cccc2C
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cc2c(o1)c(C)ccc2
• InChI: InChI=1S/C21H27N3O3/c1-14-5-4-6-16-9-18(27-20(14)16)21(26)24-11-15-7-8-17(24)12-23(10-15)13-19(25)22(2)3/h4-6,9,15,17H,7-8,10-13H2,1-3H3/t15-,17+/m0/s1
• InChIKey: UKZUNWLYKALPJX-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-2-[(1S,5R)-6-(7-methyl-1-benzofuran-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• IUPAC Traditional name: N,N-dimethyl-2-[(1S,5R)-6-(7-methyl-1-benzofuran-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• Synonyms: N,N-dimethyl-2-{(1S*,5R*)-6-[(7-methyl-1-benzofuran-2-yl)carbonyl]-3,6-diazabicyclo[3.2.2]non-3-yl}acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.041910592
• LogD (pH = 7.4): 1.2935282
• Log P: 1.3993827
• Molar Refractivity: 104.2613 cm^3
• Polarizability: 40.844593 Å^3
• Polar Surface Area: 57.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.03
• LOG S: -2.77
• Polar Surface Area: 57.0 Å^2
• Rotatable Bonds: 3