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

• ChemBase编号: 215310
• 分子式: C20H25N5O6
• 平均质量: 431.4424
• 单一同位素质量: 431.18048355
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cccc1)CCC(=O)N[C@H](C(=O)O)CCCNC(=O)N
• Canonical SMILES: NC(=O)NCCC[C@@H](C(=O)O)NC(=O)CCN1C(=O)[C@H]2N(C1=O)Cc1c(C2)cccc1
• InChI: InChI=1S/C20H25N5O6/c21-19(30)22-8-3-6-14(18(28)29)23-16(26)7-9-24-17(27)15-10-12-4-1-2-5-13(12)11-25(15)20(24)31/h1-2,4-5,14-15H,3,6-11H2,(H,23,26)(H,28,29)(H3,21,22,30)/t14-,15-/m0/s1
• InChIKey: MILRDBQZNNLONB-GJZGRUSLSA-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}-5-(carbamoylamino)pentanoic acid
• IUPAC传统名: (2S)-2-{3-[(10aS)-1,3-dioxo-5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]propanamido}-5-(carbamoylamino)pentanoic acid

登记号

• PubChem SID: 164271220
• PubChem CID: 16405915

理论计算性质

• Acid pKa: 3.482338
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -2.9478958
• LogD (pH = 7.4): -4.3198285
• Log P: -0.93924165
• 摩尔折射率: 107.4201 cm^3
• 极化性: 41.317883 Å^3
• 极化表面积: 162.14 Å^2
• 可自由旋转的化学键: 9
• 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