2-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide

• ChemBase编号: 214055
• 分子式: C25H28N2O5
• 平均质量: 436.50022
• 单一同位素质量: 436.19982201
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CC(=O)NCCCN1C(=O)CCC1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)NCCCN1CCCC1=O
• InChI: InChI=1S/C25H28N2O5/c1-15-17-12-19-16-6-2-3-7-20(16)31-22(19)14-21(17)32-25(30)18(15)13-23(28)26-9-5-11-27-10-4-8-24(27)29/h12,14H,2-11,13H2,1H3,(H,26,28)
• InChIKey: YRLCECNILRFCEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{7-methyl-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}-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
• IUPAC传统名: 2-{7-methyl-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}-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide

登记号

• PubChem SID: 164269965
• PubChem CID: 4869378

理论计算性质

• Acid pKa: 14.69866
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9273374
• LogD (pH = 7.4): 1.9273379
• Log P: 1.9273379
• 摩尔折射率: 119.5788 cm^3
• 极化性: 46.664215 Å^3
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 6
• 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