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

• ChemBase编号: 483798
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: N1(Cc2c(C#N)cccc2)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: N#Cc1ccccc1CN1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N(C)C
• InChI: InChI=1S/C19H26N4O/c1-21(2)19(24)14-22-10-15-7-8-18(13-22)23(11-15)12-17-6-4-3-5-16(17)9-20/h3-6,15,18H,7-8,10-14H2,1-2H3/t15-,18+/m0/s1
• InChIKey: YKPFQVWIRPITLJ-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-[(2-cyanophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-6-[(2-cyanophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• 别名: 2-[(1S*,5R*)-6-(2-cyanobenzyl)-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): -1.4279673
• LogD (pH = 7.4): 0.35741636
• Log P: 1.3063374
• 摩尔折射率: 95.894 cm^3
• 极化性: 37.060333 Å^3
• 极化表面积: 50.58 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: 0.87
• LOG S: -2.59
• 极化表面积: 50.58 Å^2
• 可自由旋转的化学键: 4