(2S)-2-{6-[(10aS)-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]hexanamido}-3-hydroxypropanoic acid

• ChemBase编号: 215162
• 分子式: C20H25N3O6
• 平均质量: 403.429
• 单一同位素质量: 403.17433554
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cccc1)CCCCCC(=O)N[C@H](C(=O)O)CO
• Canonical SMILES: OC[C@@H](C(=O)O)NC(=O)CCCCCN1C(=O)[C@H]2N(C1=O)Cc1c(C2)cccc1
• InChI: InChI=1S/C20H25N3O6/c24-12-15(19(27)28)21-17(25)8-2-1-5-9-22-18(26)16-10-13-6-3-4-7-14(13)11-23(16)20(22)29/h3-4,6-7,15-16,24H,1-2,5,8-12H2,(H,21,25)(H,27,28)/t15-,16-/m0/s1
• InChIKey: WJIHUAXQFYVNPZ-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{6-[(10aS)-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]hexanamido}-3-hydroxypropanoic acid
• IUPAC传统名: (2S)-2-{6-[(10aS)-1,3-dioxo-5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]hexanamido}-3-hydroxypropanoic acid

登记号

• PubChem SID: 164271072
• PubChem CID: 7097164

理论计算性质

• 里宾斯基五规则: true
• Acid pKa: 3.8827007
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.339568
• LogD (pH = 7.4): -2.939633
• Log P: 0.2828152
• 摩尔折射率: 102.0891 cm^3
• 极化性: 39.53347 Å^3
• 极化表面积: 127.25 Å^2
• 可自由旋转的化学键: 9

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds