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

• ChemBase编号: 420059
• 分子式: C17H26FN3O4S
• 平均质量: 387.4694432
• 单一同位素质量: 387.16280555
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C(=O)c2cc(c(cc2)F)OC)C1)C(C)C)N(C)C
• Canonical SMILES: COc1cc(ccc1F)C(=O)N1C[C@H]([C@@H](C1)NS(=O)(=O)N(C)C)C(C)C
• InChI: InChI=1S/C17H26FN3O4S/c1-11(2)13-9-21(10-15(13)19-26(23,24)20(3)4)17(22)12-6-7-14(18)16(8-12)25-5/h6-8,11,13,15,19H,9-10H2,1-5H3/t13-,15+/m0/s1
• InChIKey: QTNLNUWJNQXTSM-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.648486
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9235771
• LogD (pH = 7.4): 0.92336434
• Log P: 0.9235814
• 摩尔折射率: 97.3047 cm^3
• 极化性: 38.12855 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -3.1
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4