(1S,5R)-6-(4-chlorobenzenesulfonyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 498648
• 分子式: C14H19ClN2O2S
• 平均质量: 314.83086
• 单一同位素质量: 314.08557654
• SMILES: S(=O)(=O)(N1[C@H]2CN(C[C@@H](C1)CC2)C)c1ccc(cc1)Cl
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)S(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C14H19ClN2O2S/c1-16-8-11-2-5-13(10-16)17(9-11)20(18,19)14-6-3-12(15)4-7-14/h3-4,6-7,11,13H,2,5,8-10H2,1H3/t11-,13+/m0/s1
• InChIKey: YAJNFZLEQSTPEJ-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(4-chlorobenzenesulfonyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(4-chlorobenzenesulfonyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(4-chlorophenyl)sulfonyl]-3-methyl-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): 0.024329782
• LogD (pH = 7.4): 1.6748217
• Log P: 2.0478792
• 摩尔折射率: 80.6856 cm^3
• 极化性: 32.298386 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.14
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1