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

• ChemBase编号: 547672
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: N1([C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2)Cc1cc2c(nsn2)cc1
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C18H25N5OS/c1-21(2)18(24)12-22-8-14-3-5-15(11-22)23(10-14)9-13-4-6-16-17(7-13)20-25-19-16/h4,6-7,14-15H,3,5,8-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: ISCNQMUUEDPEHJ-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2088735
• LogD (pH = 7.4): 0.582432
• Log P: 1.5938702
• 摩尔折射率: 100.6548 cm^3
• 极化性: 39.689754 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: 1.2
• LOG S: -2.85
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4