ethyl 4-(3-{2,7-dimethyl-5-oxo-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}propanoyl)piperazine-1-carboxylate

• ChemBase编号: 224763
• 分子式: C27H32N2O6
• 平均质量: 480.55278
• 单一同位素质量: 480.22603675
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N1CCN(C(=O)OCC)CC1)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2
• InChI: InChI=1S/C27H32N2O6/c1-4-33-27(32)29-13-11-28(12-14-29)23(30)10-9-18-16(2)20-15-21-19-7-5-6-8-22(19)34-25(21)17(3)24(20)35-26(18)31/h15H,4-14H2,1-3H3
• InChIKey: FRBPKNHPZIPHQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(3-{2,7-dimethyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}propanoyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(3-{2,7-dimethyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}propanoyl)piperazine-1-carboxylate

登记号

• PubChem SID: 164280673
• PubChem CID: 52905290

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6266146
• LogD (pH = 7.4): 3.6266155
• Log P: 3.6266155
• 摩尔折射率: 130.7602 cm^3
• 极化性: 50.973557 Å^3
• 极化表面积: 89.29 Å^2
• 可自由旋转的化学键: 5
• 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