(1S,5R)-6-{3-methyl-5H,6H-imidazo[2,1-b][1,3]thiazole-2-carbonyl}-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 823745
• 分子式: C18H22N6OS
• 平均质量: 370.47188
• 单一同位素质量: 370.15758035
• SMILES: c1(sc2=NCCn2c1C)C(=O)N1[C@H]2CN(c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1sc2=NCCn2c1C)N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1
• InChI: InChI=1S/C18H22N6OS/c1-12-16(26-18-21-6-7-23(12)18)17(25)24-10-13-2-3-14(24)11-22(9-13)15-8-19-4-5-20-15/h4-5,8,13-14H,2-3,6-7,9-11H2,1H3/t13-,14+/m0/s1
• InChIKey: WUAMCTQWKZNXBC-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{3-methyl-5H,6H-imidazo[2,1-b][1,3]thiazole-2-carbonyl}-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-{3-methyl-5H,6H-imidazo[2,1-b][1,3]thiazole-2-carbonyl}-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(3-methyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-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): 0.18948318
• LogD (pH = 7.4): 0.27330267
• Log P: 0.27448374
• 摩尔折射率: 104.2273 cm^3
• 极化性: 38.49704 Å^3
• 极化表面积: 64.93 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: 4
• 质子供体: 0
• Log P: 0.04
• LOG S: -3.25
• 极化表面积: 64.93 Å^2
• 可自由旋转的化学键: 2