6-chloro-N-[(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide

• ChemBase编号: 5477
• 分子式: C19H22ClN3O5S2
• 平均质量: 471.97808
• 单一同位素质量: 471.0689405
• SMILES: Clc1cc2c(cc(S(=O)(=O)N[C@H]3CCN(C3=O)[C@@H](C)C(=O)N3CCOCC3)s2)cc1
• Canonical SMILES: Clc1ccc2c(c1)sc(c2)S(=O)(=O)N[C@H]1CCN(C1=O)[C@H](C(=O)N1CCOCC1)C
• InChI: InChI=1S/C19H22ClN3O5S2/c1-12(18(24)22-6-8-28-9-7-22)23-5-4-15(19(23)25)21-30(26,27)17-10-13-2-3-14(20)11-16(13)29-17/h2-3,10-12,15,21H,4-9H2,1H3/t12-,15-/m0/s1
• InChIKey: PHLKBODTBJLXRD-WFASDCNBSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N-[(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide
• IUPAC传统名: 6-chloro-N-[(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide
• 别名: 6-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}-1-BENZOTHIOPHENE-2-SULFONAMIDE

登记号

• PubChem SID: 99444315; 160968905
• PubChem CID: 9549258

理论计算性质

JChem

• Acid pKa: 8.607217
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1361581
• LogD (pH = 7.4): 1.1133739
• Log P: 1.1364586
• 摩尔折射率: 112.0279 cm^3
• 极化性: 45.70953 Å^3
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.03
• LOG S: -4.17
• 溶解度: 3.22e-02 g/l

详细说明

DrugBank - DB07844

Drug information: experimental