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

• ChemBase编号: 724772
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cn3c(=O)cccc3)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1)Cn1ccccc1=O
• InChI: InChI=1S/C20H22N4O3/c25-18-6-2-4-10-22(18)14-19(26)23-11-15-7-8-17(13-23)24(20(15)27)12-16-5-1-3-9-21-16/h1-6,9-10,15,17H,7-8,11-14H2/t15-,17+/m0/s1
• InChIKey: CBLUZHISUYECMD-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(2-oxopyridin-1-yl)acetyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(2-oxo-1(2H)-pyridinyl)acetyl]-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 16.27203
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.31279957
• LogD (pH = 7.4): -0.29535425
• Log P: -0.2951269
• 摩尔折射率: 100.1204 cm^3
• 极化性: 38.033463 Å^3
• 极化表面积: 73.82 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: -0.59
• LOG S: -1.38
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 4