(1R,2R)-N-[2-(dimethylsulfamoyl)ethyl]-2-phenylcyclopropane-1-carboxamide

• ChemBase编号: 491260
• 分子式: C14H20N2O3S
• 平均质量: 296.3852
• 单一同位素质量: 296.11946351
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)[C@H]1[C@@H](C1)c1ccccc1
• Canonical SMILES: CN(S(=O)(=O)CCNC(=O)[C@@H]1C[C@H]1c1ccccc1)C
• InChI: InChI=1S/C14H20N2O3S/c1-16(2)20(18,19)9-8-15-14(17)13-10-12(13)11-6-4-3-5-7-11/h3-7,12-13H,8-10H2,1-2H3,(H,15,17)/t12-,13+/m0/s1
• InChIKey: FKOZCHYLXIBZCZ-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R)-N-[2-(dimethylsulfamoyl)ethyl]-2-phenylcyclopropane-1-carboxamide
• IUPAC传统名: (1R,2R)-N-[2-(dimethylsulfamoyl)ethyl]-2-phenylcyclopropane-1-carboxamide
• 别名: (1R*,2R*)-N-{2-[(dimethylamino)sulfonyl]ethyl}-2-phenylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.383732
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2867739
• LogD (pH = 7.4): 0.28677392
• Log P: 0.28677392
• 摩尔折射率: 77.4205 cm^3
• 极化性: 30.871338 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: 0.74
• LOG S: -1.99
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5