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

• ChemBase编号: 575715
• 分子式: C15H23FN4O3S
• 平均质量: 358.4315232
• 单一同位素质量: 358.14748984
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C(=O)c2cc(F)cnc2)C1)C(C)C)N(C)C
• Canonical SMILES: Fc1cncc(c1)C(=O)N1C[C@H]([C@@H](C1)NS(=O)(=O)N(C)C)C(C)C
• InChI: InChI=1S/C15H23FN4O3S/c1-10(2)13-8-20(9-14(13)18-24(22,23)19(3)4)15(21)11-5-12(16)7-17-6-11/h5-7,10,13-14,18H,8-9H2,1-4H3/t13-,14+/m0/s1
• InChIKey: NNSQKWVBTDIYBU-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.648479
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.13644157
• LogD (pH = 7.4): -0.13663703
• Log P: -0.13641973
• 摩尔折射率: 88.6846 cm^3
• 极化性: 34.73245 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: -0.4
• LOG S: -2.78
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 3