{[(3S,4R)-1-(2-fluoro-6-methoxybenzoyl)-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl}dimethylamine

• ChemBase编号: 744415
• 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)c2c(F)cccc2OC)C1)C(C)C)N(C)C
• Canonical SMILES: COc1cccc(c1C(=O)N1C[C@H]([C@@H](C1)NS(=O)(=O)N(C)C)C(C)C)F
• InChI: InChI=1S/C17H26FN3O4S/c1-11(2)12-9-21(10-14(12)19-26(23,24)20(3)4)17(22)16-13(18)7-6-8-15(16)25-5/h6-8,11-12,14,19H,9-10H2,1-5H3/t12-,14+/m0/s1
• InChIKey: PBFWWEQHQVPNEY-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: {[(3S,4R)-1-(2-fluoro-6-methoxybenzoyl)-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl}dimethylamine
• IUPAC传统名: {[(3S,4R)-1-(2-fluoro-6-methoxybenzoyl)-4-isopropylpyrrolidin-3-yl]sulfamoyl}dimethylamine
• 别名: N'-[(3S*,4R*)-1-(2-fluoro-6-methoxybenzoyl)-4-isopropyl-3-pyrrolidinyl]-N,N-dimethylsulfamide

理论计算性质

Provided by Chembridge

• LOG S: -2.44
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 0.48

JChem

• 摩尔折射率: 97.3047 cm^3
• 极化性: 38.132282 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
• Acid pKa: 10.648461
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9235772
• LogD (pH = 7.4): 0.92336434
• Log P: 0.9235814