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

• ChemBase编号: 674126
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: c1(nnc(o1)CN1[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2)C1CC1
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1nnc(o1)C1CC1
• InChI: InChI=1S/C17H27N5O2/c1-20(2)16(23)11-21-7-12-3-6-14(9-21)22(8-12)10-15-18-19-17(24-15)13-4-5-13/h12-14H,3-11H2,1-2H3/t12-,14+/m0/s1
• InChIKey: HEBBDVGAJPSLAM-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-6-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• 别名: 2-{(1S*,5R*)-6-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-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): -2.917142
• LogD (pH = 7.4): -1.17396
• Log P: -0.5922917
• 摩尔折射率: 92.2649 cm^3
• 极化性: 35.08369 Å^3
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.21
• LOG S: -2.76
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 5