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

• ChemBase编号: 220453
• 分子式: C18H23N3O6
• 平均质量: 377.39172
• 单一同位素质量: 377.15868547
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cc(c(c1)OC)OC)CCC(=O)NCCO
• Canonical SMILES: OCCNC(=O)CCN1C(=O)[C@H]2N(C1=O)Cc1c(C2)cc(c(c1)OC)OC
• InChI: InChI=1S/C18H23N3O6/c1-26-14-8-11-7-13-17(24)20(5-3-16(23)19-4-6-22)18(25)21(13)10-12(11)9-15(14)27-2/h8-9,13,22H,3-7,10H2,1-2H3,(H,19,23)/t13-/m0/s1
• InChIKey: NSNQPBNQFCOJTJ-ZDUSSCGKSA-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-(2-hydroxyethyl)propanamide
• IUPAC传统名: 3-[(10aS)-7,8-dimethoxy-1,3-dioxo-5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]-N-(2-hydroxyethyl)propanamide

登记号

• PubChem SID: 164276363
• PubChem CID: 17572257

理论计算性质

• Acid pKa: 14.684226
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9002655
• LogD (pH = 7.4): -0.9002655
• Log P: -0.90026546
• 摩尔折射率: 95.2286 cm^3
• 极化性: 36.698353 Å^3
• 极化表面积: 108.41 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