ethyl 4-{2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-yl]acetyl}piperazine-1-carboxylate

• ChemBase编号: 225907
• 分子式: C21H26N4O5
• 平均质量: 414.45494
• 单一同位素质量: 414.19031995
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCC2)CC(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)CN1C(=O)[C@@H]2CCCN2C(=O)c2c1cccc2
• InChI: InChI=1S/C21H26N4O5/c1-2-30-21(29)23-12-10-22(11-13-23)18(26)14-25-16-7-4-3-6-15(16)19(27)24-9-5-8-17(24)20(25)28/h3-4,6-7,17H,2,5,8-14H2,1H3/t17-/m0/s1
• InChIKey: ZISHBSXGUJOQLZ-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]acetyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]acetyl}piperazine-1-carboxylate

登记号

• PubChem SID: 164281817
• PubChem CID: 71691917

理论计算性质

• Acid pKa: 14.675727
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.13939686
• LogD (pH = 7.4): -0.13939674
• Log P: -0.13939671
• 摩尔折射率: 108.0296 cm^3
• 极化性: 41.166973 Å^3
• 极化表面积: 90.47 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