3-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}-4-(4-acetylpiperazin-1-yl)cyclobut-3-ene-1,2-dione

• ChemBase编号: 225266
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: C1(=C(C(=O)C1=O)N1CCN(C(=O)C)CC1)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: CC(=O)N1CCN(CC1)C1=C(C(=O)C1=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H30N4O3/c1-14(25)22-9-11-24(12-10-22)18-17(19(26)20(18)27)21-13-15-5-4-8-23-7-3-2-6-16(15)23/h15-16,21H,2-13H2,1H3/t15-,16+/m0/s1
• InChIKey: IDODUMPUWJOSFB-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}-4-(4-acetylpiperazin-1-yl)cyclobut-3-ene-1,2-dione
• IUPAC传统名: 3-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}-4-(4-acetylpiperazin-1-yl)cyclobut-3-ene-1,2-dione

登记号

• PubChem SID: 164281176
• PubChem CID: 56723806

理论计算性质

• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7807565
• LogD (pH = 7.4): -1.0781142
• Log P: 0.25091884
• 摩尔折射率: 105.2579 cm^3
• 极化性: 39.589157 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 4

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds