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

• ChemBase编号: 661725
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: N1(C(=O)[C@@H]2CN(c3ncc(C(=O)C)cc3)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: CC(=O)c1ccc(nc1)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C20H22N4O2/c1-14(25)15-6-8-19(22-10-15)23-11-16-5-7-18(13-23)24(20(16)26)12-17-4-2-3-9-21-17/h2-4,6,8-10,16,18H,5,7,11-13H2,1H3/t16-,18+/m0/s1
• InChIKey: VEGCWEPRVBXXBD-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.07339
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2095997
• LogD (pH = 7.4): 1.359435
• Log P: 1.3616647
• 摩尔折射率: 98.5242 cm^3
• 极化性: 37.486504 Å^3
• 极化表面积: 66.4 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: 0.69
• LOG S: -1.04
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4