(2S)-3-(4-carbamimidamidophenyl)-2-{2-[(4-chlorophenyl)sulfanyl]acetamido}propanamide

• ChemBase编号: 4758
• 分子式: C18H20ClN5O2S
• 平均质量: 405.9017
• 单一同位素质量: 405.10262359
• SMILES: c1(ccc(cc1)SCC(=O)N[C@@H](Cc1ccc(cc1)NC(=N)N)C(=O)N)Cl
• Canonical SMILES: O=C(N[C@H](C(=O)N)Cc1ccc(cc1)NC(=N)N)CSc1ccc(cc1)Cl
• InChI: InChI=1S/C18H20ClN5O2S/c19-12-3-7-14(8-4-12)27-10-16(25)24-15(17(20)26)9-11-1-5-13(6-2-11)23-18(21)22/h1-8,15H,9-10H2,(H2,20,26)(H,24,25)(H4,21,22,23)/t15-/m0/s1
• InChIKey: IEEYGOJDTRVYGR-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-(4-carbamimidamidophenyl)-2-{2-[(4-chlorophenyl)sulfanyl]acetamido}propanamide
• IUPAC传统名: (2S)-3-(4-carbamimidamidophenyl)-2-{2-[(4-chlorophenyl)sulfanyl]acetamido}propanamide
• 别名: 2-[2-(4-CHLORO-PHENYLSULFANYL)-ACETYLAMINO]-3-(4-GUANIDINO-PHENYL)-PROPIONAMIDE

登记号

• PubChem SID: 99443576; 160968190
• PubChem CID: 11957380

理论计算性质

JChem

• Acid pKa: 11.78703
• 质子受体: 5
• 质子供体: 5
• LogD (pH = 5.5): -0.75411505
• LogD (pH = 7.4): -0.602199
• Log P: 1.544445
• 摩尔折射率: 119.7263 cm^3
• 极化性: 41.32626 Å^3
• 极化表面积: 134.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.81
• LOG S: -4.33
• 溶解度: 1.90e-02 g/l

详细说明

DrugBank - DB07105

Drug information: experimental