{[(3R,4S)-4-cyclopropyl-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]sulfamoyl}(ethyl)methylamine

• ChemBase编号: 541247
• 分子式: C14H26F3N3O2S
• 平均质量: 357.4353496
• 单一同位素质量: 357.16978275
• SMILES: S(=O)(=O)(N[C@@H]1[C@@H](C2CC2)CN(C1)CCCC(F)(F)F)N(CC)C
• Canonical SMILES: CCN(S(=O)(=O)N[C@H]1CN(C[C@@H]1C1CC1)CCCC(F)(F)F)C
• InChI: InChI=1S/C14H26F3N3O2S/c1-3-19(2)23(21,22)18-13-10-20(8-4-7-14(15,16)17)9-12(13)11-5-6-11/h11-13,18H,3-10H2,1-2H3/t12-,13+/m1/s1
• InChIKey: MXQYRJMXJHNAFP-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: {[(3R,4S)-4-cyclopropyl-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]sulfamoyl}(ethyl)methylamine
• IUPAC传统名: {[(3R,4S)-4-cyclopropyl-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]sulfamoyl}(ethyl)methylamine
• 别名: N'-[(3R*,4S*)-4-cyclopropyl-1-(4,4,4-trifluorobutyl)-3-pyrrolidinyl]-N-ethyl-N-methylsulfamide

理论计算性质

JChem

• Acid pKa: 10.56722
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2525711
• LogD (pH = 7.4): 0.5148309
• Log P: 1.2646246
• 摩尔折射率: 83.2867 cm^3
• 极化性: 32.76938 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.67
• LOG S: -2.22
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7