(1S,9R,10S,12S,13E)-13-ethylidene-10-hydroxy-18-(hydroxymethyl)-18-(methoxycarbonyl)-15-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-trien-15-ium

• ChemBase编号: 304560
• 分子式: C22H29N2O4+
• 平均质量: 385.47666
• 单一同位素质量: 385.21273242
• SMILES: c1ccc2c(c1)[C@@]13[C@@]4(N2)[N+](CC1)(C/C(=C/C)/[C@@H](C3(CO)C(=O)OC)C[C@@H]4O)C
• Canonical SMILES: COC(=O)C1(CO)[C@H]2C[C@@H]([C@]34[C@@]1(CC[N+]4(C/C/2=C/C)C)c1ccccc1N3)O
• InChI: InChI=1S/C22H29N2O4/c1-4-14-12-24(2)10-9-21-15-7-5-6-8-17(15)23-22(21,24)18(26)11-16(14)20(21,13-25)19(27)28-3/h4-8,16,18,23,25-26H,9-13H2,1-3H3/q+1/b14-4-/t16-,18-,20?,21-,22-,24?/m0/s1
• InChIKey: AFJPGVUCVDCFPM-NOSKJILUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R,10S,12S,13E)-13-ethylidene-10-hydroxy-18-(hydroxymethyl)-18-(methoxycarbonyl)-15-methyl-8,15-diazapentacyclo[10.5.1.0^1,^9.0^2,^7.0^9,^1^5]octadeca-2,4,6-trien-15-ium
• IUPAC传统名: (1S,9R,10S,12S,13E)-13-ethylidene-10-hydroxy-18-(hydroxymethyl)-18-(methoxycarbonyl)-15-methyl-8,15-diazapentacyclo[10.5.1.0^1,^9.0^2,^7.0^9,^1^5]octadeca-2,4,6-trien-15-ium
• 别名: Echitamine

登记号

• CAS号: 6871-44-9

理论计算性质

• Acid pKa: 12.0112
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.1036003
• LogD (pH = 7.4): -3.1035626
• Log P: -3.1036007
• 摩尔折射率: 118.8576 cm^3
• 极化性: 41.25167 Å^3
• 极化表面积: 78.79 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: 98.0