{[(3S,4R)-1-(2-chloro-5-fluorobenzoyl)-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl}dimethylamine

• ChemBase编号: 746268
• 分子式: C16H23ClFN3O3S
• 平均质量: 391.8885232
• 单一同位素质量: 391.11326851
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C(=O)c2c(ccc(c2)F)Cl)C1)C(C)C)N(C)C
• Canonical SMILES: Fc1ccc(c(c1)C(=O)N1C[C@H]([C@@H](C1)NS(=O)(=O)N(C)C)C(C)C)Cl
• InChI: InChI=1S/C16H23ClFN3O3S/c1-10(2)13-8-21(9-15(13)19-25(23,24)20(3)4)16(22)12-7-11(18)5-6-14(12)17/h5-7,10,13,15,19H,8-9H2,1-4H3/t13-,15+/m0/s1
• InChIKey: BGJNQIFESNGVJC-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: {[(3S,4R)-1-(2-chloro-5-fluorobenzoyl)-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl}dimethylamine
• IUPAC传统名: {[(3S,4R)-1-(2-chloro-5-fluorobenzoyl)-4-isopropylpyrrolidin-3-yl]sulfamoyl}dimethylamine
• 别名: N'-[(3S*,4R*)-1-(2-chloro-5-fluorobenzoyl)-4-isopropyl-3-pyrrolidinyl]-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.648479
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6852931
• LogD (pH = 7.4): 1.6850803
• Log P: 1.6852974
• 摩尔折射率: 95.6463 cm^3
• 极化性: 37.526207 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.62
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3