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

• ChemBase编号: 548790
• 分子式: C13H22FN5O2S
• 平均质量: 331.4094832
• 单一同位素质量: 331.14782419
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(c2ncc(cn2)F)C1)C(C)C)N(C)C
• Canonical SMILES: Fc1cnc(nc1)N1C[C@H]([C@@H](C1)NS(=O)(=O)N(C)C)C(C)C
• InChI: InChI=1S/C13H22FN5O2S/c1-9(2)11-7-19(13-15-5-10(14)6-16-13)8-12(11)17-22(20,21)18(3)4/h5-6,9,11-12,17H,7-8H2,1-4H3/t11-,12+/m0/s1
• InChIKey: JDOSJSOGIJIWEG-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.597106
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.64655626
• LogD (pH = 7.4): 0.64633524
• Log P: 0.6465798
• 摩尔折射率: 83.0086 cm^3
• 极化性: 32.1413 Å^3
• 极化表面积: 78.43 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: 1.64
• LOG S: -3.02
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3