methyl (12S,13S,14E)-14-ethylidene-12-(hydroxymethyl)-1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4,6,8-tetraene-12-carboxylate

• ChemBase编号: 304893
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c1ccc2c(c1)c1c([nH]2)[C@@]([C@H]2CCN(C1)C/C/2=C/C)(CO)C(=O)OC
• Canonical SMILES: C/C=C\1/CN2CC[C@@H]1[C@](CO)(C(=O)OC)c1c(C2)c2c([nH]1)cccc2
• InChI: InChI=1S/C20H24N2O3/c1-3-13-10-22-9-8-16(13)20(12-23,19(24)25-2)18-15(11-22)14-6-4-5-7-17(14)21-18/h3-7,16,21,23H,8-12H2,1-2H3/b13-3-/t16?,20-/m0/s1
• InChIKey: JZKSIYFJGCTTET-QJOFEGLISA-N

名称和登记号

名称

• IUPAC标准名: methyl (12S,13S,14E)-14-ethylidene-12-(hydroxymethyl)-1,10-diazatetracyclo[11.2.2.0^3,^1^1.0^4,^9]heptadeca-3(11),4,6,8-tetraene-12-carboxylate
• IUPAC传统名: methyl (12S,13S,14E)-14-ethylidene-12-(hydroxymethyl)-1,10-diazatetracyclo[11.2.2.0^3,^1^1.0^4,^9]heptadeca-3(11),4,6,8-tetraene-12-carboxylate
• 别名: 19,20-(E)-Vallesamine

登记号

• CAS号: 3368-87-4

理论计算性质

• Acid pKa: 14.617419
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.10226482
• LogD (pH = 7.4): 1.4959766
• Log P: 1.8017153
• 摩尔折射率: 98.0236 cm^3
• 极化性: 38.841114 Å^3
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder

产品相关信息

• 纯度: 96.0