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

• ChemBase编号: 220252
• 分子式: C19H25N3O6
• 平均质量: 391.4183
• 单一同位素质量: 391.17433554
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cc(c(c1)OC)OC)CCC(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)CCN1C(=O)[C@H]2N(C1=O)Cc1c(C2)cc(c(c1)OC)OC
• InChI: InChI=1S/C19H25N3O6/c1-27-15-9-12-8-14-18(25)21(6-4-17(24)20-5-3-7-23)19(26)22(14)11-13(12)10-16(15)28-2/h9-10,14,23H,3-8,11H2,1-2H3,(H,20,24)/t14-/m0/s1
• InChIKey: GZFFLRUQTCJFGE-AWEZNQCLSA-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-(3-hydroxypropyl)propanamide
• IUPAC传统名: 3-[(10aS)-7,8-dimethoxy-1,3-dioxo-5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]-N-(3-hydroxypropyl)propanamide

登记号

• PubChem SID: 164276162
• PubChem CID: 17572075

理论计算性质

• Acid pKa: 14.781595
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8403058
• LogD (pH = 7.4): -0.84030575
• Log P: -0.84030575
• 摩尔折射率: 100.094 cm^3
• 极化性: 38.524483 Å^3
• 极化表面积: 108.41 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