N,N-dimethyl-2-[(1S,5R)-6-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

• ChemBase编号: 579866
• 分子式: C15H25N5OS
• 平均质量: 323.4569
• 单一同位素质量: 323.17798145
• SMILES: c1(c(nns1)C)CN1[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: CN(C(=O)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1snnc1C)C
• InChI: InChI=1S/C15H25N5OS/c1-11-14(22-17-16-11)9-20-7-12-4-5-13(20)8-19(6-12)10-15(21)18(2)3/h12-13H,4-10H2,1-3H3/t12-,13+/m0/s1
• InChIKey: PXKRMPQJWVQJQY-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-6-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-6-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• 别名: N,N-dimethyl-2-{(1S*,5R*)-6-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]non-3-yl}acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9253472
• LogD (pH = 7.4): -0.2015183
• Log P: 0.30278835
• 摩尔折射率: 88.846 cm^3
• 极化性: 33.942425 Å^3
• 极化表面积: 52.57 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: 5
• 质子供体: 0
• Log P: 0.47
• LOG S: -1.96
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4