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

• ChemBase编号: 579816
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3ncccc3)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1)c1ccccn1
• InChI: InChI=1S/C19H20N4O2/c24-18-14-7-8-16(23(18)12-15-5-1-3-9-20-15)13-22(11-14)19(25)17-6-2-4-10-21-17/h1-6,9-10,14,16H,7-8,11-13H2/t14-,16+/m0/s1
• InChIKey: YZVZXVZQPIHFDO-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7676703
• LogD (pH = 7.4): 0.7851309
• Log P: 0.7853585
• 摩尔折射率: 91.8791 cm^3
• 极化性: 35.45583 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: -0.52
• LOG S: -1.22
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3