5-chloro-N-[(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-1H-indole-2-sulfonamide

• ChemBase编号: 5481
• 分子式: C19H23ClN4O5S
• 平均质量: 454.92772
• 单一同位素质量: 454.10776854
• SMILES: Clc1ccc2[nH]c(cc2c1)S(=O)(=O)N[C@@H]1C(=O)N(CC1)[C@@H](C)C(=O)N1CCOCC1
• Canonical SMILES: Clc1ccc2c(c1)cc([nH]2)S(=O)(=O)N[C@H]1CCN(C1=O)[C@H](C(=O)N1CCOCC1)C
• InChI: InChI=1S/C19H23ClN4O5S/c1-12(18(25)23-6-8-29-9-7-23)24-5-4-16(19(24)26)22-30(27,28)17-11-13-10-14(20)2-3-15(13)21-17/h2-3,10-12,16,21-22H,4-9H2,1H3/t12-,16-/m0/s1
• InChIKey: BHNMMFGOJRIAEZ-LRDDRELGSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-1H-indole-2-sulfonamide
• IUPAC传统名: 5-chloro-N-[(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-1H-indole-2-sulfonamide
• 别名: 5-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-5-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-SULFONAMIDE

登记号

• PubChem SID: 99444319; 160968909
• PubChem CID: 9549257

理论计算性质

JChem

• Acid pKa: 9.624329
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2824622
• LogD (pH = 7.4): 0.28022367
• Log P: 0.28249085
• 摩尔折射率: 109.8677 cm^3
• 极化性: 44.69559 Å^3
• 极化表面积: 111.81 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: 0.9
• LOG S: -3.22
• 溶解度: 2.77e-01 g/l

详细说明

DrugBank - DB07848

Drug information: experimental