5-{[(1R,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-2,1,3-benzothiadiazole

• ChemBase编号: 331277
• 分子式: C20H21N5OS
• 平均质量: 379.47864
• 单一同位素质量: 379.14668132
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(Cc3cc4c(nsn4)cc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1ccccn1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C20H21N5OS/c26-20(18-3-1-2-8-21-18)25-12-15-4-6-16(13-25)24(11-15)10-14-5-7-17-19(9-14)23-27-22-17/h1-3,5,7-9,15-16H,4,6,10-13H2/t15-,16-/m1/s1
• InChIKey: LPGMMYMTIWJCIB-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(1R,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-2,1,3-benzothiadiazole
• IUPAC传统名: 5-{[(1R,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-2,1,3-benzothiadiazole
• 别名: 5-{[(1R*,5R*)-3-(pyridin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-2,1,3-benzothiadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0068763
• LogD (pH = 7.4): 2.5058541
• Log P: 2.724724
• 摩尔折射率: 105.3674 cm^3
• 极化性: 41.12303 Å^3
• 极化表面积: 62.22 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: 5
• 质子供体: 0
• Log P: 1.51
• LOG S: -3.26
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3