(1S,14S,15E)-15-ethylidene-18-(hydroxymethyl)-6-methoxy-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-one

• ChemBase编号: 306211
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(ccc2c(c1)c1c([nH]2)C(=O)C[C@@H]2/C(=C\C)/CN([C@@H](C1)C2CO)C)OC
• Canonical SMILES: OCC1[C@@H]2Cc3c(C(=O)C[C@@H]1/C(=C\C)/CN2C)[nH]c1c3cc(OC)cc1
• InChI: InChI=1S/C21H26N2O3/c1-4-12-10-23(2)19-8-16-15-7-13(26-3)5-6-18(15)22-21(16)20(25)9-14(12)17(19)11-24/h4-7,14,17,19,22,24H,8-11H2,1-3H3/b12-4-/t14-,17?,19+/m1/s1
• InChIKey: MFJKLERWGHCFMH-CPUYFTKJSA-N

名称和登记号

名称

• IUPAC标准名: (1S,14S,15E)-15-ethylidene-18-(hydroxymethyl)-6-methoxy-17-methyl-10,17-diazatetracyclo[12.3.1.0^3,^1^1.0^4,^9]octadeca-3(11),4,6,8-tetraen-12-one
• IUPAC传统名: (1S,14S,15E)-15-ethylidene-18-(hydroxymethyl)-6-methoxy-17-methyl-10,17-diazatetracyclo[12.3.1.0^3,^1^1.0^4,^9]octadeca-3(11),4,6,8-tetraen-12-one
• 别名: 10-Methoxyepiaffinine; Pelirine

登记号

• CAS号: 30435-26-8

理论计算性质

• Acid pKa: 13.678555
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.16911373
• LogD (pH = 7.4): 1.4899938
• Log P: 1.6186347
• 摩尔折射率: 103.3163 cm^3
• 极化性: 40.583115 Å^3
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder