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

• ChemBase编号: 207563
• 分子式: C22H23N3O4
• 平均质量: 393.43572
• 单一同位素质量: 393.16885623
• SMILES: C12(C(=O)N(C(=O)NC1=O)Cc1ccc(cc1)OC)CN(c1c(C2)cc(cc1)C)C
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)NC(=O)C2(C1=O)CN(C)c1c(C2)cc(cc1)C
• InChI: InChI=1S/C22H23N3O4/c1-14-4-9-18-16(10-14)11-22(13-24(18)2)19(26)23-21(28)25(20(22)27)12-15-5-7-17(29-3)8-6-15/h4-10H,11-13H2,1-3H3,(H,23,26,28)
• InChIKey: AODXCMQPVAZALD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263473
• PubChem CID: 4979075

理论计算性质

• Acid pKa: 8.714491
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0500789
• LogD (pH = 7.4): 3.0356843
• Log P: 3.0560791
• 摩尔折射率: 108.702 cm^3
• 极化性: 41.122997 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3
• 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