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

• ChemBase编号: 822086
• 分子式: C15H22F2N4O3S
• 平均质量: 376.4219864
• 单一同位素质量: 376.13806802
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C(=O)c2ncc(cc2F)F)C1)C(C)C)N(C)C
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N1C[C@H]([C@@H](C1)NS(=O)(=O)N(C)C)C(C)C
• InChI: InChI=1S/C15H22F2N4O3S/c1-9(2)11-7-21(8-13(11)19-25(23,24)20(3)4)15(22)14-12(17)5-10(16)6-18-14/h5-6,9,11,13,19H,7-8H2,1-4H3/t11-,13+/m0/s1
• InChIKey: CNQSIHLWNHBVKZ-WCQYABFASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.64803
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.39212832
• LogD (pH = 7.4): 0.39191523
• Log P: 0.39213255
• 摩尔折射率: 88.529 cm^3
• 极化性: 34.521084 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 1
• Log P: -0.49
• LOG S: -2.84
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 3