(1R,5R)-6-[(5-ethylpyridin-2-yl)methyl]-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 440250
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1
• InChI: InChI=1S/C21H26N4O/c1-2-16-3-5-19(23-11-16)14-24-12-17-4-6-20(24)15-25(13-17)21(26)18-7-9-22-10-8-18/h3,5,7-11,17,20H,2,4,6,12-15H2,1H3/t17-,20-/m1/s1
• InChIKey: XHXOZTPVRSHBIT-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(5-ethylpyridin-2-yl)methyl]-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(5-ethylpyridin-2-yl)methyl]-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(5-ethyl-2-pyridinyl)methyl]-3-isonicotinoyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.61281466
• LogD (pH = 7.4): 1.9001757
• Log P: 2.0170343
• 摩尔折射率: 102.2201 cm^3
• 极化性: 39.363495 Å^3
• 极化表面积: 49.33 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: 0.87
• LOG S: -1.2
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4