5-benzyl-1',6'-dimethyl-2',4'-dihydro-1'H-spiro[1,5-diazinane-3,3'-quinoline]-2,4,6-trione

• ChemBase编号: 200860
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: C12(C(=O)N(C(=O)NC1=O)Cc1ccccc1)CN(c1c(C2)cc(cc1)C)C
• Canonical SMILES: Cc1ccc2c(c1)CC1(CN2C)C(=O)NC(=O)N(C1=O)Cc1ccccc1
• InChI: InChI=1S/C21H21N3O3/c1-14-8-9-17-16(10-14)11-21(13-23(17)2)18(25)22-20(27)24(19(21)26)12-15-6-4-3-5-7-15/h3-10H,11-13H2,1-2H3,(H,22,25,27)
• InChIKey: GQRGGYPHWJAZEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-1',6'-dimethyl-2',4'-dihydro-1'H-spiro[1,5-diazinane-3,3'-quinoline]-2,4,6-trione
• IUPAC传统名: 5-benzyl-1',6'-dimethyl-2',4'-dihydrospiro[1,5-diazinane-3,3'-quinoline]-2,4,6-trione

登记号

• PubChem SID: 164256770
• PubChem CID: 3747004

理论计算性质

• Acid pKa: 8.714491
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.20775
• LogD (pH = 7.4): 3.1933556
• Log P: 3.2137504
• 摩尔折射率: 102.2388 cm^3
• 极化性: 38.592827 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds