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

• ChemBase编号: 824105
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: N1(C(=O)[C@@H]2CN(c3nc(C#N)ccc3)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: N#Cc1cccc(n1)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C19H19N5O/c20-10-15-5-3-6-18(22-15)23-11-14-7-8-17(13-23)24(19(14)25)12-16-4-1-2-9-21-16/h1-6,9,14,17H,7-8,11-13H2/t14-,17+/m0/s1
• InChIKey: CQTDUTZKRAORQY-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1S,5R)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-2-carbonitrile
• IUPAC传统名: 6-[(1S,5R)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-2-carbonitrile
• 别名: 6-[(1S*,5R*)-7-oxo-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-2-pyridinecarbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.027999
• LogD (pH = 7.4): 2.0457325
• Log P: 2.0459635
• 摩尔折射率: 93.471 cm^3
• 极化性: 35.586594 Å^3
• 极化表面积: 73.12 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: 0.42
• LOG S: -0.96
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 3