4-(2-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}-3,4-dioxocyclobut-1-en-1-yl)piperazine-1-carbaldehyde

• ChemBase编号: 225154
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: C1(=C(C(=O)C1=O)N1CCN(C=O)CC1)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=CN1CCN(CC1)C1=C(C(=O)C1=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H28N4O3/c24-13-21-8-10-23(11-9-21)17-16(18(25)19(17)26)20-12-14-4-3-7-22-6-2-1-5-15(14)22/h13-15,20H,1-12H2/t14-,15+/m0/s1
• InChIKey: ZJZHSBOUQQQGLJ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}-3,4-dioxocyclobut-1-en-1-yl)piperazine-1-carbaldehyde
• IUPAC传统名: 4-(2-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}-3,4-dioxocyclobut-1-en-1-yl)piperazine-1-carbaldehyde

登记号

• PubChem SID: 164281064
• PubChem CID: 56723716

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8294554
• LogD (pH = 7.4): -1.1268128
• Log P: 0.20222013
• 摩尔折射率: 100.7674 cm^3
• 极化性: 37.754013 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 4
• 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