5-[2-(3,4-dimethoxyphenyl)ethyl]-3'-phenyl-1',2',3',4',4'a,6'-hexahydrospiro[1,5-diazinane-3,5'-piperazino[1,2-a]quinoline]-2,4,6-trione

• ChemBase编号: 209925
• 分子式: C31H32N4O5
• 平均质量: 540.60958
• 单一同位素质量: 540.23727014
• SMILES: C12(C(=O)N(C(=O)NC1=O)CCc1cc(c(cc1)OC)OC)C1N(c3c(C2)cccc3)CCN(C1)c1ccccc1
• Canonical SMILES: COc1ccc(cc1OC)CCN1C(=O)NC(=O)C2(C1=O)Cc1ccccc1N1C2CN(CC1)c1ccccc1
• InChI: InChI=1S/C31H32N4O5/c1-39-25-13-12-21(18-26(25)40-2)14-15-35-29(37)31(28(36)32-30(35)38)19-22-8-6-7-11-24(22)34-17-16-33(20-27(31)34)23-9-4-3-5-10-23/h3-13,18,27H,14-17,19-20H2,1-2H3,(H,32,36,38)
• InChIKey: OZPJELXQAXGZCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3,4-dimethoxyphenyl)ethyl]-3'-phenyl-1',2',3',4',4'a,6'-hexahydrospiro[1,5-diazinane-3,5'-piperazino[1,2-a]quinoline]-2,4,6-trione
• IUPAC传统名: 5-[2-(3,4-dimethoxyphenyl)ethyl]-3'-phenyl-2',4',4'a,6'-tetrahydro-1'H-spiro[1,5-diazinane-3,5'-piperazino[1,2-a]quinoline]-2,4,6-trione

登记号

• PubChem SID: 164265835
• PubChem CID: 4836042

理论计算性质

• Acid pKa: 8.419624
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 4.465434
• LogD (pH = 7.4): 4.4324102
• Log P: 4.4716544
• 摩尔折射率: 151.0978 cm^3
• 极化性: 57.40457 Å^3
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds