{[(3S,4R)-1-[2-(4-fluorophenoxy)ethyl]-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl}dimethylamine

• ChemBase编号: 669694
• 分子式: C17H28FN3O3S
• 平均质量: 373.4859232
• 单一同位素质量: 373.18354099
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)CCOc1ccc(F)cc1)C(C)C)N(C)C
• Canonical SMILES: Fc1ccc(cc1)OCCN1C[C@H]([C@@H](C1)NS(=O)(=O)N(C)C)C(C)C
• InChI: InChI=1S/C17H28FN3O3S/c1-13(2)16-11-21(12-17(16)19-25(22,23)20(3)4)9-10-24-15-7-5-14(18)6-8-15/h5-8,13,16-17,19H,9-12H2,1-4H3/t16-,17+/m0/s1
• InChIKey: HMUYGAPGGAAWAZ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: {[(3S,4R)-1-[2-(4-fluorophenoxy)ethyl]-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl}dimethylamine
• IUPAC传统名: {[(3S,4R)-1-[2-(4-fluorophenoxy)ethyl]-4-isopropylpyrrolidin-3-yl]sulfamoyl}dimethylamine
• 别名: N'-{(3S*,4R*)-1-[2-(4-fluorophenoxy)ethyl]-4-isopropylpyrrolidin-3-yl}-N,N-dimethylsulfamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.75231713
• LogD (pH = 7.4): 1.0009261
• Log P: 1.6442336
• 摩尔折射率: 96.452 cm^3
• 极化性: 38.591072 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.710242
• 质子受体: 5

Provided by Chembridge

• 质子供体: 1
• Log P: 2.35
• LOG S: -2.92
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4