(1R,5R)-6-(3-methylbut-2-en-1-yl)-3-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 684889
• 分子式: C17H25N3OS2
• 平均质量: 351.5299
• 单一同位素质量: 351.14390444
• SMILES: c1(nc(sc1)SC)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CSc1scc(n1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC=C(C)C
• InChI: InChI=1S/C17H25N3OS2/c1-12(2)6-7-19-8-13-4-5-14(19)10-20(9-13)16(21)15-11-23-17(18-15)22-3/h6,11,13-14H,4-5,7-10H2,1-3H3/t13-,14-/m1/s1
• InChIKey: ZIKPDRBVAOIAKX-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(3-methylbut-2-en-1-yl)-3-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(3-methylbut-2-en-1-yl)-3-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(3-methyl-2-buten-1-yl)-3-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.89821
• LogD (pH = 7.4): 2.6665683
• Log P: 3.4068003
• 摩尔折射率: 98.9881 cm^3
• 极化性: 37.79807 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.93
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4