(2S)-4-(methylsulfanyl)-2-[(3-oxo-1,2,3,4-tetrahydroquinoxaline-1-carbonyl)amino]-N-(pyridin-3-ylmethyl)butanamide

• ChemBase编号: 218194
• 分子式: C20H23N5O3S
• 平均质量: 413.49332
• 单一同位素质量: 413.15216062
• SMILES: N1(C(=O)N[C@H](C(=O)NCc2cnccc2)CCSC)c2c(NC(=O)C1)cccc2
• Canonical SMILES: CSCC[C@@H](C(=O)NCc1cccnc1)NC(=O)N1CC(=O)Nc2c1cccc2
• InChI: InChI=1S/C20H23N5O3S/c1-29-10-8-16(19(27)22-12-14-5-4-9-21-11-14)24-20(28)25-13-18(26)23-15-6-2-3-7-17(15)25/h2-7,9,11,16H,8,10,12-13H2,1H3,(H,22,27)(H,23,26)(H,24,28)/t16-/m0/s1
• InChIKey: WMVAMZJUWKIGAU-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-(methylsulfanyl)-2-[(3-oxo-1,2,3,4-tetrahydroquinoxaline-1-carbonyl)amino]-N-(pyridin-3-ylmethyl)butanamide
• IUPAC传统名: (2S)-4-(methylsulfanyl)-2-(3-oxo-2,4-dihydroquinoxaline-1-carbonylamino)-N-(pyridin-3-ylmethyl)butanamide

登记号

• PubChem SID: 164274104
• PubChem CID: 16408172

理论计算性质

• Acid pKa: 12.287398
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.45336387
• LogD (pH = 7.4): 0.52488315
• Log P: 0.5259023
• 摩尔折射率: 112.756 cm^3
• 极化性: 42.69304 Å^3
• 极化表面积: 103.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds