(1S,5R)-3-[(4-methanesulfonylphenyl)methyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 349092
• 分子式: C20H30N2O2S
• 平均质量: 362.5294
• 单一同位素质量: 362.20279921
• SMILES: S(=O)(=O)(c1ccc(CN2C[C@@H]3N(C[C@H](C2)CC3)CC=C(C)C)cc1)C
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C20H30N2O2S/c1-16(2)10-11-22-14-18-4-7-19(22)15-21(13-18)12-17-5-8-20(9-6-17)25(3,23)24/h5-6,8-10,18-19H,4,7,11-15H2,1-3H3/t18-,19+/m0/s1
• InChIKey: XYDQQDDNYHIKJJ-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-methanesulfonylphenyl)methyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(4-methanesulfonylphenyl)methyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(3-methylbut-2-en-1-yl)-3-[4-(methylsulfonyl)benzyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 19.698076
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.13653138
• LogD (pH = 7.4): 1.8944058
• Log P: 2.533403
• 摩尔折射率: 105.594 cm^3
• 极化性: 41.601555 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.2
• LOG S: -2.71
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5