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

• ChemBase编号: 304834
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• 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
• Canonical SMILES: COC(=O)C1(CO)[C@H]2C[C@@H]([C@]34[C@@]1(CCN4C/C/2=C/C)c1ccccc1N3)O
• InChI: InChI=1S/C21H26N2O4/c1-3-13-11-23-9-8-20-14-6-4-5-7-16(14)22-21(20,23)17(25)10-15(13)19(20,12-24)18(26)27-2/h3-7,15,17,22,24-25H,8-12H2,1-2H3/b13-3-/t15-,17-,19?,20-,21-/m0/s1
• InChIKey: VZZBVNLFHYEUHM-MEASUVLSSA-N

名称和登记号

名称

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

登记号

• CAS号: 60048-88-6

理论计算性质

• Acid pKa: 13.162793
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.0049718823
• LogD (pH = 7.4): 1.0042627
• Log P: 1.058736
• 摩尔折射率: 102.944 cm^3
• 极化性: 39.474773 Å^3
• 极化表面积: 82.03 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