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

• ChemBase编号: 220333
• 分子式: C22H24N4O5
• 平均质量: 424.44976
• 单一同位素质量: 424.17466989
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cc(c(c1)OC)OC)CCC(=O)NCc1cnccc1
• Canonical SMILES: COc1cc2CN3C(=O)N(C(=O)[C@@H]3Cc2cc1OC)CCC(=O)NCc1cccnc1
• InChI: InChI=1S/C22H24N4O5/c1-30-18-9-15-8-17-21(28)25(22(29)26(17)13-16(15)10-19(18)31-2)7-5-20(27)24-12-14-4-3-6-23-11-14/h3-4,6,9-11,17H,5,7-8,12-13H2,1-2H3,(H,24,27)/t17-/m0/s1
• InChIKey: OJOWIKZUWGLOPA-KRWDZBQOSA-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-(pyridin-3-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-(pyridin-3-ylmethyl)propanamide

登记号

• PubChem SID: 164276243
• PubChem CID: 17572155

理论计算性质

• Acid pKa: 14.636662
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.22409801
• LogD (pH = 7.4): 0.29562345
• Log P: 0.29663724
• 摩尔折射率: 111.392 cm^3
• 极化性: 42.85849 Å^3
• 极化表面积: 101.07 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