(1S,5R)-6-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 559011
• 分子式: C17H20N6O2S
• 平均质量: 372.4447
• 单一同位素质量: 372.13684491
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)c4nccnc4)C[C@@H](C2)CC3)c(nns1)CC
• Canonical SMILES: CCc1nnsc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1
• InChI: InChI=1S/C17H20N6O2S/c1-2-13-15(26-21-20-13)17(25)23-9-11-3-4-12(23)10-22(8-11)16(24)14-7-18-5-6-19-14/h5-7,11-12H,2-4,8-10H2,1H3/t11-,12+/m0/s1
• InChIKey: ULIQPNXVLWADSG-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(4-ethyl-1,2,3-thiadiazol-5-yl)carbonyl]-3-(pyrazin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.27310085
• LogD (pH = 7.4): 0.27310127
• Log P: 0.27310127
• 摩尔折射率: 96.3577 cm^3
• 极化性: 35.91937 Å^3
• 极化表面积: 92.18 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: 6
• 质子供体: 0
• Log P: -0.75
• LOG S: -2.58
• 极化表面积: 92.18 Å^2
• 可自由旋转的化学键: 3