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

• ChemBase编号: 416253
• 分子式: C15H21N3O5S
• 平均质量: 355.40934
• 单一同位素质量: 355.12019179
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)N2CC(CC(=O)OC)CC2)ccc1)C
• Canonical SMILES: COC(=O)CC1CCN(C1)C(=O)Nc1cccc(c1)NS(=O)(=O)C
• InChI: InChI=1S/C15H21N3O5S/c1-23-14(19)8-11-6-7-18(10-11)15(20)16-12-4-3-5-13(9-12)17-24(2,21)22/h3-5,9,11,17H,6-8,10H2,1-2H3,(H,16,20)
• InChIKey: QUWHEZSMLOKKNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{1-[(3-methanesulfonamidophenyl)carbamoyl]pyrrolidin-3-yl}acetate
• IUPAC传统名: methyl 2-{1-[(3-methanesulfonamidophenyl)carbamoyl]pyrrolidin-3-yl}acetate
• 别名: methyl {1-[({3-[(methylsulfonyl)amino]phenyl}amino)carbonyl]pyrrolidin-3-yl}acetate

理论计算性质

JChem

• Acid pKa: 9.481781
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2611469
• LogD (pH = 7.4): -0.26427948
• Log P: -0.2611068
• 摩尔折射率: 89.1224 cm^3
• 极化性: 34.68872 Å^3
• 极化表面积: 104.81 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: -2.2
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 5