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

• ChemBase编号: 745766
• 分子式: C16H18N6O2S
• 平均质量: 358.41812
• 单一同位素质量: 358.12119485
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)c4nccnc4)C[C@@H](C2)CC3)c(nns1)C
• Canonical SMILES: O=C(c1nccnc1)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1snnc1C
• InChI: InChI=1S/C16H18N6O2S/c1-10-14(25-20-19-10)16(24)22-8-11-2-3-12(22)9-21(7-11)15(23)13-6-17-4-5-18-13/h4-6,11-12H,2-3,7-9H2,1H3/t11-,12+/m0/s1
• InChIKey: VGZLKCDBAHDBNR-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(4-methyl-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-methyl-1,2,3-thiadiazole-5-carbonyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-3-(2-pyrazinylcarbonyl)-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): -0.427435
• LogD (pH = 7.4): -0.42743456
• Log P: -0.42743456
• 摩尔折射率: 91.7308 cm^3
• 极化性: 34.095226 Å^3
• 极化表面积: 92.18 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: 6
• 质子供体: 0
• Log P: -1.29
• LOG S: -2.02
• 极化表面积: 92.18 Å^2
• 可自由旋转的化学键: 2