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

• ChemBase编号: 4863
• 分子式: C18H24ClN3O5S2
• 平均质量: 461.98326
• 单一同位素质量: 461.08459056
• SMILES: Clc1ccc(/C(=C/S(=O)(=O)N[C@H]2CCN(C2=O)[C@@H](C)C(=O)N2CCOCC2)/C)s1
• Canonical SMILES: O=C1[C@H](CCN1[C@H](C(=O)N1CCOCC1)C)NS(=O)(=O)/C=C(/c1ccc(s1)Cl)\C
• InChI: InChI=1S/C18H24ClN3O5S2/c1-12(15-3-4-16(19)28-15)11-29(25,26)20-14-5-6-22(18(14)24)13(2)17(23)21-7-9-27-10-8-21/h3-4,11,13-14,20H,5-10H2,1-2H3/b12-11+/t13-,14-/m0/s1
• InChIKey: YMJHMJLNQLVUAV-GHYUOPHCSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 160968295; 99443682
• PubChem CID: 10095865

理论计算性质

JChem

• Acid pKa: 9.047854
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.69356155
• LogD (pH = 7.4): 0.6851209
• Log P: 0.6936706
• 摩尔折射率: 109.6362 cm^3
• 极化性: 43.68687 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: 0.87
• LOG S: -3.76
• 溶解度: 8.04e-02 g/l

详细说明

DrugBank - DB07211

Drug information: experimental