1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[(2-methylphenyl)sulfanyl]ethan-1-one

• ChemBase编号: 752616
• 分子式: C17H24N2O3S2
• 平均质量: 368.51406
• 单一同位素质量: 368.12283464
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)CSc3c(C)cccc3)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)CSc1ccccc1C
• InChI: InChI=1S/C17H24N2O3S2/c1-13-5-3-4-6-16(13)23-12-17(20)19-10-14-7-8-15(19)11-18(9-14)24(2,21)22/h3-6,14-15H,7-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: CEEWMWUDUSBZIJ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[(2-methylphenyl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[(2-methylphenyl)sulfanyl]ethanone
• 别名: (1R*,5R*)-6-{[(2-methylphenyl)thio]acetyl}-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 18.796877
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0610821
• LogD (pH = 7.4): 1.0610821
• Log P: 1.0610821
• 摩尔折射率: 97.4496 cm^3
• 极化性: 38.63451 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.58
• LOG S: -4.09
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3