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

• ChemBase编号: 635417
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: S(=O)(=O)(c1cc(C(=O)N2C[C@H]([C@@H](C2)CCC)NC(=O)C)cc(c1C)C)N
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1cc(C)c(c(c1)S(=O)(=O)N)C
• InChI: InChI=1S/C18H27N3O4S/c1-5-6-14-9-21(10-16(14)20-13(4)22)18(23)15-7-11(2)12(3)17(8-15)26(19,24)25/h7-8,14,16H,5-6,9-10H2,1-4H3,(H,20,22)(H2,19,24,25)/t14-,16-/m1/s1
• InChIKey: AVIQQWBXUPXBQN-GDBMZVCRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.176078
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.242629
• LogD (pH = 7.4): 1.2419935
• Log P: 1.2426374
• 摩尔折射率: 100.7487 cm^3
• 极化性: 39.071205 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: 0.25
• LOG S: -3.5
• 极化表面积: 109.57 Å^2
• 可自由旋转的化学键: 5