methyl 2-{1-[(2-methyl-5-sulfamoylphenyl)carbamoyl]pyrrolidin-3-yl}acetate

• ChemBase编号: 678847
• 分子式: C15H21N3O5S
• 平均质量: 355.40934
• 单一同位素质量: 355.12019179
• SMILES: S(=O)(=O)(c1cc(NC(=O)N2CC(CC(=O)OC)CC2)c(cc1)C)N
• Canonical SMILES: COC(=O)CC1CCN(C1)C(=O)Nc1cc(ccc1C)S(=O)(=O)N
• InChI: InChI=1S/C15H21N3O5S/c1-10-3-4-12(24(16,21)22)8-13(10)17-15(20)18-6-5-11(9-18)7-14(19)23-2/h3-4,8,11H,5-7,9H2,1-2H3,(H,17,20)(H2,16,21,22)
• InChIKey: RRCUXKWMQBKKFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{1-[(2-methyl-5-sulfamoylphenyl)carbamoyl]pyrrolidin-3-yl}acetate
• IUPAC传统名: methyl 2-{1-[(2-methyl-5-sulfamoylphenyl)carbamoyl]pyrrolidin-3-yl}acetate
• 别名: methyl [1-({[5-(aminosulfonyl)-2-methylphenyl]amino}carbonyl)pyrrolidin-3-yl]acetate

理论计算性质

JChem

• Acid pKa: 10.315316
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4852003
• LogD (pH = 7.4): 0.48473883
• Log P: 0.4852062
• 摩尔折射率: 89.6383 cm^3
• 极化性: 34.586163 Å^3
• 极化表面积: 118.8 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: 5
• 质子供体: 2
• Log P: -0.48
• LOG S: -2.69
• 极化表面积: 118.8 Å^2
• 可自由旋转的化学键: 5