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

• ChemBase编号: 4929
• 分子式: C17H22ClN3O5S2
• 平均质量: 447.95668
• 单一同位素质量: 447.0689405
• SMILES: Clc1ccc(/C=C/S(=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)/C=C/c1ccc(s1)Cl)C(=O)N1CCOCC1
• InChI: InChI=1S/C17H22ClN3O5S2/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/h2-3,5,11-12,14,19H,4,6-10H2,1H3/b11-5+/t12-,14-/m0/s1
• InChIKey: ACEFOQMQINFMRW-DYCFVMESSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 99443749; 160968361
• PubChem CID: 9911502

理论计算性质

JChem

• Acid pKa: 9.182839
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3941961
• LogD (pH = 7.4): 0.3879896
• Log P: 0.39427593
• 摩尔折射率: 105.3542 cm^3
• 极化性: 41.86526 Å^3
• 极化表面积: 96.02 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: 0.7
• LOG S: -3.56
• 溶解度: 1.22e-01 g/l

详细说明

DrugBank - DB07278

Drug information: experimental