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

• ChemBase编号: 214871
• 分子式: C25H24N4O5
• 平均质量: 460.48186
• 单一同位素质量: 460.17466989
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cccc1)CCC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)CCN1C(=O)[C@H]2N(C1=O)Cc1c(C2)cccc1
• InChI: InChI=1S/C25H24N4O5/c30-22(27-20(24(32)33)11-17-13-26-19-8-4-3-7-18(17)19)9-10-28-23(31)21-12-15-5-1-2-6-16(15)14-29(21)25(28)34/h1-8,13,20-21,26H,9-12,14H2,(H,27,30)(H,32,33)/t20-,21-/m0/s1
• InChIKey: USFKNIMTAXUHHL-SFTDATJTSA-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-(1H-indol-3-yl)propanoic acid
• IUPAC传统名: (2S)-2-{3-[(10aS)-1,3-dioxo-5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]propanamido}-3-(1H-indol-3-yl)propanoic acid

登记号

• PubChem SID: 164270781
• PubChem CID: 16405537

理论计算性质

• Acid pKa: 3.6680174
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.07731278
• LogD (pH = 7.4): -1.4110621
• Log P: 1.907015
• 摩尔折射率: 122.2939 cm^3
• 极化性: 48.07032 Å^3
• 极化表面积: 122.81 Å^2
• 可自由旋转的化学键: 7
• 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