2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]ethane-1-sulfonamide

• ChemBase编号: 4928
• 分子式: C17H24ClN3O5S2
• 平均质量: 449.97256
• 单一同位素质量: 449.08459056
• SMILES: Clc1ccc(CCS(=O)(=O)N[C@H]2CCN(C2=O)[C@@H](C)C(=O)N2CCOCC2)s1
• Canonical SMILES: C[C@H](N1CC[C@@H](C1=O)NS(=O)(=O)CCc1ccc(s1)Cl)C(=O)N1CCOCC1
• InChI: InChI=1S/C17H24ClN3O5S2/c1-12(16(22)20-7-9-26-10-8-20)21-6-4-14(17(21)23)19-28(24,25)11-5-13-2-3-15(18)27-13/h2-3,12,14,19H,4-11H2,1H3/t12-,14-/m0/s1
• InChIKey: IAUZEBLXCOCAFL-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]ethane-1-sulfonamide
• IUPAC传统名: 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]ethanesulfonamide
• 别名: 2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}ETHANESULFONAMIDE

登记号

• PubChem SID: 99443748; 160968360
• PubChem CID: 10343728

理论计算性质

JChem

• Acid pKa: 9.220339
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.22403939
• LogD (pH = 7.4): 0.218342
• Log P: 0.22411263
• 摩尔折射率: 105.0305 cm^3
• 极化性: 42.047173 Å^3
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.47
• LOG S: -3.19
• 溶解度: 2.91e-01 g/l

详细说明

DrugBank - DB07277

Drug information: experimental