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

• ChemBase编号: 213951
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: C12(C(=O)N(C(=O)NC1=O)CC=C)CN(c1c(C2)cc(cc1)C)C
• Canonical SMILES: C=CCN1C(=O)NC(=O)C2(C1=O)CN(C)c1c(C2)cc(cc1)C
• InChI: InChI=1S/C17H19N3O3/c1-4-7-20-15(22)17(14(21)18-16(20)23)9-12-8-11(2)5-6-13(12)19(3)10-17/h4-6,8H,1,7,9-10H2,2-3H3,(H,18,21,23)
• InChIKey: CVWNEFQZMVTKDM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269861
• PubChem CID: 4869192

理论计算性质

• Acid pKa: 8.715545
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2145274
• LogD (pH = 7.4): 2.2001805
• Log P: 2.2205272
• 摩尔折射率: 86.7889 cm^3
• 极化性: 32.460403 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: Derivatives & analogs of Natural Compounds