2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 754532
• 分子式: C17H27N3O2S2
• 平均质量: 369.54518
• 单一同位素质量: 369.15446912
• SMILES: N1(C(=O)Cc2nc(sc2)SCC)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)Cc1csc(n1)SCC
• InChI: InChI=1S/C17H27N3O2S2/c1-3-23-17-18-14(12-24-17)8-16(21)20-10-13-4-5-15(11-20)19(9-13)6-7-22-2/h12-13,15H,3-11H2,1-2H3/t13-,15-/m1/s1
• InChIKey: HNBYMPJEWJBPRX-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1R*,5R*)-3-{[2-(ethylthio)-1,3-thiazol-4-yl]acetyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5225539
• LogD (pH = 7.4): 1.2464567
• Log P: 2.231774
• 摩尔折射率: 99.7626 cm^3
• 极化性: 38.950386 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.58
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7