(10aS)-2-(3-chlorophenyl)-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinoline-1,3-dione

• ChemBase编号: 193492
• 分子式: C17H13ClN2O2
• 平均质量: 312.75032
• 单一同位素质量: 312.06655535
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cccc1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)N1C(=O)[C@H]2N(C1=O)Cc1c(C2)cccc1
• InChI: InChI=1S/C17H13ClN2O2/c18-13-6-3-7-14(9-13)20-16(21)15-8-11-4-1-2-5-12(11)10-19(15)17(20)22/h1-7,9,15H,8,10H2/t15-/m0/s1
• InChIKey: TYDRDXABVMPFOR-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (10aS)-2-(3-chlorophenyl)-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinoline-1,3-dione
• IUPAC传统名: (10aS)-2-(3-chlorophenyl)-5H,10H,10aH-imidazolidino[1,5-b]isoquinoline-1,3-dione

登记号

• PubChem SID: 164249402
• PubChem CID: 6545337

理论计算性质

• Acid pKa: 13.130715
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2354527
• LogD (pH = 7.4): 3.235452
• Log P: 3.2354527
• 摩尔折射率: 83.0894 cm^3
• 极化性: 31.945469 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1
• 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