3-[(10aS)-7,8-dimethoxy-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]-N-[2-(1H-indol-3-yl)ethyl]propanamide

• ChemBase编号: 220233
• 分子式: C26H28N4O5
• 平均质量: 476.52432
• 单一同位素质量: 476.20597002
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cc(c(c1)OC)OC)CCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: COc1cc2CN3C(=O)N(C(=O)[C@@H]3Cc2cc1OC)CCC(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H28N4O5/c1-34-22-12-17-11-21-25(32)29(26(33)30(21)15-18(17)13-23(22)35-2)10-8-24(31)27-9-7-16-14-28-20-6-4-3-5-19(16)20/h3-6,12-14,21,28H,7-11,15H2,1-2H3,(H,27,31)/t21-/m0/s1
• InChIKey: MWSDEALGTWVXDM-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(10aS)-7,8-dimethoxy-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]-N-[2-(1H-indol-3-yl)ethyl]propanamide
• IUPAC传统名: 3-[(10aS)-7,8-dimethoxy-1,3-dioxo-5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]-N-[2-(1H-indol-3-yl)ethyl]propanamide

登记号

• PubChem SID: 164276143
• PubChem CID: 17572058

理论计算性质

• Acid pKa: 14.87605
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9017328
• LogD (pH = 7.4): 1.9017328
• Log P: 1.9017328
• 摩尔折射率: 129.3904 cm^3
• 极化性: 50.743565 Å^3
• 极化表面积: 103.97 Å^2
• 可自由旋转的化学键: 8
• 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