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

• ChemBase编号: 205106
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: C12(C(=O)N(C(=O)NC1=O)C(c1ccccc1)C)CN(c1c(C2)cc(cc1)C)C
• Canonical SMILES: Cc1ccc2c(c1)CC1(CN2C)C(=O)NC(=O)N(C1=O)C(c1ccccc1)C
• InChI: InChI=1S/C22H23N3O3/c1-14-9-10-18-17(11-14)12-22(13-24(18)3)19(26)23-21(28)25(20(22)27)15(2)16-7-5-4-6-8-16/h4-11,15H,12-13H2,1-3H3,(H,23,26,28)
• InChIKey: XDGXVRUBBCIVRT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261016
• PubChem CID: 4978956

理论计算性质

• Acid pKa: 8.708171
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6243215
• LogD (pH = 7.4): 3.60964
• Log P: 3.6303256
• 摩尔折射率: 106.6576 cm^3
• 极化性: 40.43149 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