3-(4-methyl-1,3-thiazol-5-yl)-1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase编号: 750797
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(C(=O)CCc3c(ncs3)C)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1)CCc1scnc1C
• InChI: InChI=1S/C19H23N5O2S/c1-13-17(27-12-22-13)4-5-18(25)24-10-14-2-3-15(24)11-23(9-14)19(26)16-8-20-6-7-21-16/h6-8,12,14-15H,2-5,9-11H2,1H3/t14-,15+/m0/s1
• InChIKey: JQENQGAQFLDTKK-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: (1S*,5R*)-6-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3-(pyrazin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.067020774
• LogD (pH = 7.4): 0.067350425
• Log P: 0.067354634
• 摩尔折射率: 101.4476 cm^3
• 极化性: 38.738873 Å^3
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.12
• LOG S: -3.22
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 4