4-[(10aS)-7,8-dimethoxy-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]-N-(furan-2-ylmethyl)butanamide

• ChemBase编号: 220015
• 分子式: C22H25N3O6
• 平均质量: 427.4504
• 单一同位素质量: 427.17433554
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cc(c(c1)OC)OC)CCCC(=O)NCc1occc1
• Canonical SMILES: COc1cc2CN3C(=O)N(C(=O)[C@@H]3Cc2cc1OC)CCCC(=O)NCc1ccco1
• InChI: InChI=1S/C22H25N3O6/c1-29-18-10-14-9-17-21(27)24(22(28)25(17)13-15(14)11-19(18)30-2)7-3-6-20(26)23-12-16-5-4-8-31-16/h4-5,8,10-11,17H,3,6-7,9,12-13H2,1-2H3,(H,23,26)/t17-/m0/s1
• InChIKey: YPPRVZYHJHJGTF-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(10aS)-7,8-dimethoxy-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]-N-(furan-2-ylmethyl)butanamide
• IUPAC传统名: 4-[(10aS)-7,8-dimethoxy-1,3-dioxo-5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]-N-(furan-2-ylmethyl)butanamide

登记号

• PubChem SID: 164275925
• PubChem CID: 17571876

理论计算性质

• Acid pKa: 13.479994
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.86321735
• LogD (pH = 7.4): 0.8632172
• Log P: 0.86321753
• 摩尔折射率: 110.6948 cm^3
• 极化性: 42.496506 Å^3
• 极化表面积: 101.32 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