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

• ChemBase编号: 366688
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(CC(=O)N(C)C)C[C@@H]2N(C[C@H](C1)CC2)CCOc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OCCN1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N(C)C
• InChI: InChI=1S/C21H33N3O2/c1-4-18-7-5-6-8-20(18)26-12-11-24-14-17-9-10-19(24)15-23(13-17)16-21(25)22(2)3/h5-8,17,19H,4,9-16H2,1-3H3/t17-,19+/m0/s1
• InChIKey: BPWYSSNFSFFKFT-PKOBYXMFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.74872994
• LogD (pH = 7.4): 1.0131872
• Log P: 2.3278077
• 摩尔折射率: 105.7542 cm^3
• 极化性: 41.359715 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.18
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7