3-(pyridin-4-yl)-1-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase编号: 758224
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: N1([C@H]2CN(c3ncccn3)C[C@@H](C1)CC2)C(=O)CCc1ccncc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1)CCc1ccncc1
• InChI: InChI=1S/C19H23N5O/c25-18(5-3-15-6-10-20-11-7-15)24-13-16-2-4-17(24)14-23(12-16)19-21-8-1-9-22-19/h1,6-11,16-17H,2-5,12-14H2/t16-,17+/m0/s1
• InChIKey: YCWOQERUYDDHFZ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 3-(pyridin-4-yl)-1-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-(pyridin-4-yl)-1-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: (1S*,5R*)-6-[3-(4-pyridinyl)propanoyl]-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4231813
• LogD (pH = 7.4): 1.5401332
• Log P: 1.5419015
• 摩尔折射率: 96.4056 cm^3
• 极化性: 36.540977 Å^3
• 极化表面积: 62.22 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: 4
• 质子供体: 0
• Log P: 1.9
• LOG S: -1.98
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4