N-[(3R,4S)-4-(propan-2-yl)-1-(4-sulfamoylbenzoyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 462150
• 分子式: C16H23N3O4S
• 平均质量: 353.43652
• 单一同位素质量: 353.14092723
• SMILES: N1(C(=O)c2ccc(S(=O)(=O)N)cc2)C[C@@H]([C@H](C1)NC(=O)C)C(C)C
• Canonical SMILES: CC(=O)N[C@H]1CN(C[C@@H]1C(C)C)C(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C16H23N3O4S/c1-10(2)14-8-19(9-15(14)18-11(3)20)16(21)12-4-6-13(7-5-12)24(17,22)23/h4-7,10,14-15H,8-9H2,1-3H3,(H,18,20)(H2,17,22,23)/t14-,15+/m1/s1
• InChIKey: HFNYZVZJPFTKML-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-(propan-2-yl)-1-(4-sulfamoylbenzoyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-(4-sulfamoylbenzoyl)pyrrolidin-3-yl]acetamide
• 别名: N-{(3R*,4S*)-1-[4-(aminosulfonyl)benzoyl]-4-isopropyl-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.943449
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.05823097
• LogD (pH = 7.4): 0.057145838
• Log P: 0.058244992
• 摩尔折射率: 90.6139 cm^3
• 极化性: 35.55533 Å^3
• 极化表面积: 109.57 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: 2
• Log P: -0.8
• LOG S: -2.4
• 极化表面积: 109.57 Å^2
• 可自由旋转的化学键: 4