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

• ChemBase编号: 757453
• 分子式: C15H18N6OS
• 平均质量: 330.40802
• 单一同位素质量: 330.12628023
• SMILES: c1(C(=O)N2[C@H]3CN(c4nccnc4)C[C@@H](C2)CC3)c(nns1)C
• Canonical SMILES: Cc1nnsc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)c1nccnc1
• InChI: InChI=1S/C15H18N6OS/c1-10-14(23-19-18-10)15(22)21-8-11-2-3-12(21)9-20(7-11)13-6-16-4-5-17-13/h4-6,11-12H,2-3,7-9H2,1H3/t11-,12+/m0/s1
• InChIKey: NRADTQZZPKKQPP-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-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-3-(2-pyrazinyl)-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): 0.59111464
• LogD (pH = 7.4): 0.5912227
• Log P: 0.5912241
• 摩尔折射率: 87.9731 cm^3
• 极化性: 32.334816 Å^3
• 极化表面积: 75.11 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: 5
• 质子供体: 0
• Log P: 0.05
• LOG S: -2.96
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 2