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

• ChemBase编号: 220050
• 分子式: C23H26N4O5
• 平均质量: 438.47634
• 单一同位素质量: 438.19031995
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cc(c(c1)OC)OC)CCCC(=O)NCc1cnccc1
• Canonical SMILES: COc1cc2CN3C(=O)N(C(=O)[C@@H]3Cc2cc1OC)CCCC(=O)NCc1cccnc1
• InChI: InChI=1S/C23H26N4O5/c1-31-19-10-16-9-18-22(29)26(23(30)27(18)14-17(16)11-20(19)32-2)8-4-6-21(28)25-13-15-5-3-7-24-12-15/h3,5,7,10-12,18H,4,6,8-9,13-14H2,1-2H3,(H,25,28)/t18-/m0/s1
• InChIKey: VMSJUMAPYHPFCO-SFHVURJKSA-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-(pyridin-3-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-(pyridin-3-ylmethyl)butanamide

登记号

• PubChem SID: 164275960
• PubChem CID: 17571908

理论计算性质

• Acid pKa: 14.718823
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.51275903
• LogD (pH = 7.4): 0.58428466
• Log P: 0.5852984
• 摩尔折射率: 116.147 cm^3
• 极化性: 44.691193 Å^3
• 极化表面积: 101.07 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