(2S)-2-[(2S)-2-aminopropanamido]-5-carbamimidamido-N-[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]pentanamide

• ChemBase编号: 106292
• 分子式: C19H23F3N6O4
• 平均质量: 456.4189296
• 单一同位素质量: 456.17328791
• SMILES: C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F
• Canonical SMILES: NC(=N)NCCC[C@@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F)NC(=O)[C@@H](N)C
• InChI: InChI=1S/C19H23F3N6O4/c1-9(23)16(30)28-13(3-2-6-26-18(24)25)17(31)27-10-4-5-11-12(19(20,21)22)8-15(29)32-14(11)7-10/h4-5,7-9,13H,2-3,6,23H2,1H3,(H,27,31)(H,28,30)(H4,24,25,26)/t9-,13-/m0/s1
• InChIKey: RRISCKHDXUUFQX-ZANVPECISA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(2S)-2-aminopropanamido]-5-carbamimidamido-N-[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]pentanamide
• IUPAC传统名: (2S)-2-[(2S)-2-aminopropanamido]-5-carbamimidamido-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pentanamide
• 别名: Ala-Arg-AFC; AR-AFC; Ala-Arg-7-Amino-4-trifluoromethylcoumarin

登记号

• PubChem SID: 162105936
• PubChem CID: 25108513

理论计算性质

• Acid pKa: 11.4358
• 质子受体: 7
• 质子供体: 6
• LogD (pH = 5.5): -4.966528
• LogD (pH = 7.4): -3.268507
• Log P: -0.58220196
• 摩尔折射率: 120.202896 cm^3
• 极化性: 40.515278 Å^3
• 极化表面积: 172.42 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false