(1R,12S,14S,15E)-15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-1,7-diol

• ChemBase编号: 305694
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: c1(ccc2c(c1)c1c([nH]2)[C@]2(N3[C@@H](C1)C([C@H](C2)/C(=C\C)/C3)CO)O)O
• Canonical SMILES: OCC1[C@@H]2C[C@@]3(N([C@H]1Cc1c3[nH]c3c1cc(O)cc3)C/C/2=C/C)O
• InChI: InChI=1S/C19H22N2O3/c1-2-10-8-21-17-6-13-12-5-11(23)3-4-16(12)20-18(13)19(21,24)7-14(10)15(17)9-22/h2-5,14-15,17,20,22-24H,6-9H2,1H3/b10-2-/t14-,15?,17+,19-/m1/s1
• InChIKey: FNKZQZYHQGWZAE-LWVQLFPSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,12S,14S,15E)-15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.0^2,^1^0.0^4,^9.0^1^2,^1^7]octadeca-2(10),4,6,8-tetraene-1,7-diol
• IUPAC传统名: (1R,12S,14S,15E)-15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.0^2,^1^0.0^4,^9.0^1^2,^1^7]octadeca-2(10),4,6,8-tetraene-1,7-diol
• 别名: 3-Hydroxysarpagine

登记号

• CAS号: 857297-90-6

理论计算性质

• Acid pKa: 9.550599
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.294443
• LogD (pH = 7.4): 1.4804261
• Log P: 1.4864966
• 摩尔折射率: 92.8794 cm^3
• 极化性: 36.643425 Å^3
• 极化表面积: 79.72 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder