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

• ChemBase编号: 654696
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3nccnc3)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1)c1nccnc1
• InChI: InChI=1S/C18H19N5O2/c24-17-13-4-5-15(23(17)11-14-3-1-2-6-20-14)12-22(10-13)18(25)16-9-19-7-8-21-16/h1-3,6-9,13,15H,4-5,10-12H2/t13-,15+/m0/s1
• InChIKey: SEEPVHBLXYZNDK-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(pyrazine-2-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(pyrazine-2-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(pyrazin-2-ylcarbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4499869
• LogD (pH = 7.4): -0.4325413
• Log P: -0.43231395
• 摩尔折射率: 89.7222 cm^3
• 极化性: 34.585644 Å^3
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.2
• LOG S: -0.65
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 3