4-[(10aS)-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]-N-[2-(1H-indol-3-yl)ethyl]butanamide

• ChemBase编号: 220541
• 分子式: C25H26N4O3
• 平均质量: 430.49894
• 单一同位素质量: 430.20049071
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cccc1)CCCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(NCCc1c[nH]c2c1cccc2)CCCN1C(=O)[C@H]2N(C1=O)Cc1c(C2)cccc1
• InChI: InChI=1S/C25H26N4O3/c30-23(26-12-11-18-15-27-21-9-4-3-8-20(18)21)10-5-13-28-24(31)22-14-17-6-1-2-7-19(17)16-29(22)25(28)32/h1-4,6-9,15,22,27H,5,10-14,16H2,(H,26,30)/t22-/m0/s1
• InChIKey: YEWIUHSCRBTZRO-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(10aS)-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]-N-[2-(1H-indol-3-yl)ethyl]butanamide
• IUPAC传统名: 4-[(10aS)-1,3-dioxo-5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]-N-[2-(1H-indol-3-yl)ethyl]butanamide

登记号

• PubChem SID: 164276451
• PubChem CID: 17572337

理论计算性质

• Acid pKa: 14.912766
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5057364
• LogD (pH = 7.4): 2.5057366
• Log P: 2.5057366
• 摩尔折射率: 121.219 cm^3
• 极化性: 47.541332 Å^3
• 极化表面积: 85.51 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