2-[(1S,5R)-6-(4-ethyl-5-methylthiophene-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide

• ChemBase编号: 332979
• 分子式: C19H29N3O2S
• 平均质量: 363.51746
• 单一同位素质量: 363.19804818
• SMILES: c1(C(=O)N2[C@H]3CN(CC(=O)N(C)C)C[C@@H](C2)CC3)c(c(sc1)C)CC
• Canonical SMILES: CCc1c(C)scc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N(C)C
• InChI: InChI=1S/C19H29N3O2S/c1-5-16-13(2)25-12-17(16)19(24)22-9-14-6-7-15(22)10-21(8-14)11-18(23)20(3)4/h12,14-15H,5-11H2,1-4H3/t14-,15+/m0/s1
• InChIKey: GTRIHBGHVHDNQT-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-(4-ethyl-5-methylthiophene-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-6-(4-ethyl-5-methylthiophene-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• 别名: 2-{(1S*,5R*)-6-[(4-ethyl-5-methyl-3-thienyl)carbonyl]-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): 0.4445157
• LogD (pH = 7.4): 1.960213
• Log P: 2.1911297
• 摩尔折射率: 102.3058 cm^3
• 极化性: 38.735363 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.61
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4