(1R,5R)-3-(pyridine-3-carbonyl)-6-(1,3-thiazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 620270
• 分子式: C17H20N4OS
• 平均质量: 328.4319
• 单一同位素质量: 328.13578228
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(Cc3nccs3)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1cccnc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1nccs1
• InChI: InChI=1S/C17H20N4OS/c22-17(14-2-1-5-18-8-14)21-10-13-3-4-15(11-21)20(9-13)12-16-19-6-7-23-16/h1-2,5-8,13,15H,3-4,9-12H2/t13-,15-/m1/s1
• InChIKey: DSJLQIIRUJWAFJ-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(pyridine-3-carbonyl)-6-(1,3-thiazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(pyridine-3-carbonyl)-6-(1,3-thiazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(3-pyridinylcarbonyl)-6-(1,3-thiazol-2-ylmethyl)-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): -0.16860875
• LogD (pH = 7.4): 0.868793
• Log P: 0.9272039
• 摩尔折射率: 89.7924 cm^3
• 极化性: 34.447502 Å^3
• 极化表面积: 49.33 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: 1.17
• LOG S: -2.59
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3