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

• ChemBase编号: 215747
• 分子式: C17H19N3O6
• 平均质量: 361.34926
• 单一同位素质量: 361.12738534
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cccc1)CCC(=O)N[C@H](C(=O)O)CO
• Canonical SMILES: OC[C@@H](C(=O)O)NC(=O)CCN1C(=O)[C@H]2N(C1=O)Cc1c(C2)cccc1
• InChI: InChI=1S/C17H19N3O6/c21-9-12(16(24)25)18-14(22)5-6-19-15(23)13-7-10-3-1-2-4-11(10)8-20(13)17(19)26/h1-4,12-13,21H,5-9H2,(H,18,22)(H,24,25)/t12-,13-/m0/s1
• InChIKey: GPPBXIOBJIRKLT-STQMWFEESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164271657
• PubChem CID: 7097356

理论计算性质

• Acid pKa: 3.2412663
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.1334257
• LogD (pH = 7.4): -4.3328795
• Log P: -0.89498335
• 摩尔折射率: 88.1321 cm^3
• 极化性: 34.061806 Å^3
• 极化表面积: 127.25 Å^2
• 可自由旋转的化学键: 6
• 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