(1S,5R)-6-(pyridin-2-ylmethyl)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 433506
• 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)c3ccncc3)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1)c1ccncc1
• InChI: InChI=1S/C19H20N4O2/c24-18(14-6-9-20-10-7-14)22-11-15-4-5-17(13-22)23(19(15)25)12-16-3-1-2-8-21-16/h1-3,6-10,15,17H,4-5,11-13H2/t15-,17+/m0/s1
• InChIKey: YLTSAZHHZTVJLH-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(pyridin-2-ylmethyl)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(pyridin-2-ylmethyl)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-isonicotinoyl-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): 0.3789908
• LogD (pH = 7.4): 0.39924484
• Log P: 0.39950815
• 摩尔折射率: 92.2511 cm^3
• 极化性: 35.450306 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: -0.9
• LOG S: -0.89
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3