2-[(1S,5R)-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide

• ChemBase编号: 569429
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1([C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2)Cc1oc2c(c1)cccc2
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C20H27N3O2/c1-21(2)20(24)14-22-10-15-7-8-17(12-22)23(11-15)13-18-9-16-5-3-4-6-19(16)25-18/h3-6,9,15,17H,7-8,10-14H2,1-2H3/t15-,17+/m0/s1
• InChIKey: BMYIXXQFRRXQAF-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• 别名: 2-[(1S*,5R*)-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.578064
• LogD (pH = 7.4): 0.14236888
• Log P: 1.5293657
• 摩尔折射率: 98.891 cm^3
• 极化性: 39.6191 Å^3
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.3
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 4