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

• ChemBase编号: 220291
• 分子式: C21H23N3O6
• 平均质量: 413.42382
• 单一同位素质量: 413.15868547
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cc(c(c1)OC)OC)CCC(=O)NCc1occc1
• Canonical SMILES: COc1cc2CN3C(=O)N(C(=O)[C@@H]3Cc2cc1OC)CCC(=O)NCc1ccco1
• InChI: InChI=1S/C21H23N3O6/c1-28-17-9-13-8-16-20(26)23(6-5-19(25)22-11-15-4-3-7-30-15)21(27)24(16)12-14(13)10-18(17)29-2/h3-4,7,9-10,16H,5-6,8,11-12H2,1-2H3,(H,22,25)/t16-/m0/s1
• InChIKey: FZGKCGNVTXJWOK-INIZCTEOSA-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-(furan-2-ylmethyl)propanamide
• IUPAC传统名: 3-[(10aS)-7,8-dimethoxy-1,3-dioxo-5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]-N-(furan-2-ylmethyl)propanamide

登记号

• PubChem SID: 164276201
• PubChem CID: 17572114

理论计算性质

• Acid pKa: 13.309021
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5745563
• LogD (pH = 7.4): 0.5745558
• Log P: 0.5745563
• 摩尔折射率: 105.9398 cm^3
• 极化性: 40.66768 Å^3
• 极化表面积: 101.32 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