2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-N-[2-(N-methylmethanesulfonamido)ethyl]acetamide

• ChemBase编号: 657028
• 分子式: C13H22N2O3S
• 平均质量: 286.39038
• 单一同位素质量: 286.13511357
• SMILES: S(=O)(=O)(N(CCNC(=O)C[C@H]1[C@H]2C=C[C@@H](C1)C2)C)C
• Canonical SMILES: O=C(C[C@@H]1C[C@H]2C[C@@H]1C=C2)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C13H22N2O3S/c1-15(19(2,17)18)6-5-14-13(16)9-12-8-10-3-4-11(12)7-10/h3-4,10-12H,5-9H2,1-2H3,(H,14,16)/t10-,11+,12+/m1/s1
• InChIKey: OIVUWJCRBYVLDF-WOPDTQHZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-N-[2-(N-methylmethanesulfonamido)ethyl]acetamide
• IUPAC传统名: 2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-N-[2-(N-methylmethanesulfonamido)ethyl]acetamide
• 别名: 2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]-N-{2-[methyl(methylsulfonyl)amino]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.492573
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.46010914
• LogD (pH = 7.4): -0.46010894
• Log P: -0.46010894
• 摩尔折射率: 74.8418 cm^3
• 极化性: 29.533464 Å^3
• 极化表面积: 66.48 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: 3
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.08
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5