ethyl({[(3R,4S)-1-(5-fluoropyridin-2-yl)-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl})methylamine

• ChemBase编号: 728396
• 分子式: C15H25FN4O2S
• 平均质量: 344.4480032
• 单一同位素质量: 344.16822528
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(c2ncc(cc2)F)C1)C(C)C)N(CC)C
• Canonical SMILES: CCN(S(=O)(=O)N[C@H]1CN(C[C@@H]1C(C)C)c1ccc(cn1)F)C
• InChI: InChI=1S/C15H25FN4O2S/c1-5-19(4)23(21,22)18-14-10-20(9-13(14)11(2)3)15-7-6-12(16)8-17-15/h6-8,11,13-14,18H,5,9-10H2,1-4H3/t13-,14+/m1/s1
• InChIKey: VPEKISKQXDYTAI-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.4884615
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6195142
• LogD (pH = 7.4): 1.6245153
• Log P: 1.6248972
• 摩尔折射率: 89.3035 cm^3
• 极化性: 34.812202 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.47
• LOG S: -2.97
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4