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

• ChemBase编号: 5438
• 分子式: C17H21ClN6O5S2
• 平均质量: 488.96884
• 单一同位素质量: 488.07033748
• SMILES: O=C(N1CCOCC1)[C@H](C)N1CC[C@@H](C1=O)NS(=O)(=O)c1n[nH]c(n1)c1ccc(s1)Cl
• Canonical SMILES: O=C1[C@H](CCN1[C@H](C(=O)N1CCOCC1)C)NS(=O)(=O)c1n[nH]c(n1)c1ccc(s1)Cl
• InChI: InChI=1S/C17H21ClN6O5S2/c1-10(15(25)23-6-8-29-9-7-23)24-5-4-11(16(24)26)22-31(27,28)17-19-14(20-21-17)12-2-3-13(18)30-12/h2-3,10-11,22H,4-9H2,1H3,(H,19,20,21)/t10-,11-/m0/s1
• InChIKey: FKCQUVAGEOSYRU-QWRGUYRKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 99444275; 160968866
• PubChem CID: 16040261

理论计算性质

JChem

• Acid pKa: 7.096143
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.34900153
• LogD (pH = 7.4): -0.05825108
• Log P: 0.3588025
• 摩尔折射率: 123.4868 cm^3
• 极化性: 44.64221 Å^3
• 极化表面积: 137.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.79
• LOG S: -3.17
• 溶解度: 3.29e-01 g/l

详细说明

DrugBank - DB07804

Drug information: experimental