(1S,5R)-6-methyl-3-[2-(pyridin-4-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 468855
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: C1(=O)N([C@H]2CN(C(=O)Cc3ccncc3)C[C@@H]1CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cc1ccncc1
• InChI: InChI=1S/C15H19N3O2/c1-17-13-3-2-12(15(17)20)9-18(10-13)14(19)8-11-4-6-16-7-5-11/h4-7,12-13H,2-3,8-10H2,1H3/t12-,13+/m0/s1
• InChIKey: UWWDDYXPJCPPKT-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-methyl-3-[2-(pyridin-4-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-methyl-3-[2-(pyridin-4-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-methyl-3-(4-pyridinylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3219229
• LogD (pH = 7.4): -0.2102832
• Log P: -0.20859906
• 摩尔折射率: 74.369 cm^3
• 极化性: 28.81559 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.34
• LOG S: -0.91
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2