N-[(3S,4R)-1-(2-fluoro-5-sulfamoylbenzoyl)-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 764840
• 分子式: C16H22FN3O4S
• 平均质量: 371.4269832
• 单一同位素质量: 371.13150542
• SMILES: N1(C(=O)c2cc(S(=O)(=O)N)ccc2F)C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C16H22FN3O4S/c1-3-4-11-8-20(9-15(11)19-10(2)21)16(22)13-7-12(25(18,23)24)5-6-14(13)17/h5-7,11,15H,3-4,8-9H2,1-2H3,(H,19,21)(H2,18,23,24)/t11-,15-/m1/s1
• InChIKey: DIXKYAWDBJIJNU-IAQYHMDHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(2-fluoro-5-sulfamoylbenzoyl)-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(2-fluoro-5-sulfamoylbenzoyl)-4-propylpyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-1-[5-(aminosulfonyl)-2-fluorobenzoyl]-4-propylpyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 9.549569
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.35846207
• LogD (pH = 7.4): 0.35578054
• Log P: 0.3584965
• 摩尔折射率: 90.8827 cm^3
• 极化性: 35.310394 Å^3
• 极化表面积: 109.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.78
• LOG S: -2.55
• 极化表面积: 109.57 Å^2
• 可自由旋转的化学键: 5