(1S,5R)-6-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 704355
• 分子式: C19H19N5O2S
• 平均质量: 381.45146
• 单一同位素质量: 381.12594587
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1[C@H]2CN(C(=O)c3ncccc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1)c1cn2c(n1)scc2
• InChI: InChI=1S/C19H19N5O2S/c25-17(15-3-1-2-6-20-15)23-9-13-4-5-14(11-23)24(10-13)18(26)16-12-22-7-8-27-19(22)21-16/h1-3,6-8,12-14H,4-5,9-11H2/t13-,14+/m0/s1
• InChIKey: IZTXCTLPLWSDIB-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-3-(pyridin-2-ylcarbonyl)-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): 1.1434988
• LogD (pH = 7.4): 1.1435453
• Log P: 1.1435459
• 摩尔折射率: 112.2965 cm^3
• 极化性: 37.854504 Å^3
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.84
• LOG S: -2.7
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 2