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

• ChemBase编号: 594206
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c12c(CN3[C@H]4CN(CC(=O)N(C)C)C[C@@H](C3)CC4)cccc1non2
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1cccc2c1non2
• InChI: InChI=1S/C18H25N5O2/c1-21(2)17(24)12-22-8-13-6-7-15(11-22)23(9-13)10-14-4-3-5-16-18(14)20-25-19-16/h3-5,13,15H,6-12H2,1-2H3/t13-,15+/m0/s1
• InChIKey: ARTKSHWQUAEIPW-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-(2,1,3-benzoxadiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-6-(2,1,3-benzoxadiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• 别名: 2-[(1S*,5R*)-6-(2,1,3-benzoxadiazol-4-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): -2.3311715
• LogD (pH = 7.4): -0.5836355
• Log P: 0.8002638
• 摩尔折射率: 96.2492 cm^3
• 极化性: 37.870056 Å^3
• 极化表面积: 65.71 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: 6
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.48
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 4