(2R)-2-{3-[(10aS)-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]propanamido}-4-(methylsulfanyl)butanoic acid

• ChemBase编号: 214886
• 分子式: C19H23N3O5S
• 平均质量: 405.46802
• 单一同位素质量: 405.13584185
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cccc1)CCC(=O)N[C@@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@H](C(=O)O)NC(=O)CCN1C(=O)[C@H]2N(C1=O)Cc1c(C2)cccc1
• InChI: InChI=1S/C19H23N3O5S/c1-28-9-7-14(18(25)26)20-16(23)6-8-21-17(24)15-10-12-4-2-3-5-13(12)11-22(15)19(21)27/h2-5,14-15H,6-11H2,1H3,(H,20,23)(H,25,26)/t14-,15+/m1/s1
• InChIKey: IXIQDHNIVFMVMX-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-{3-[(10aS)-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]propanamido}-4-(methylsulfanyl)butanoic acid
• IUPAC传统名: (2R)-2-{3-[(10aS)-1,3-dioxo-5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]propanamido}-4-(methylsulfanyl)butanoic acid

登记号

• PubChem SID: 164270796
• PubChem CID: 7097068

理论计算性质

• Acid pKa: 3.5082345
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.180405
• LogD (pH = 7.4): -2.5695558
• Log P: 0.803355
• 摩尔折射率: 103.6771 cm^3
• 极化性: 40.102024 Å^3
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 8
• 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