3-(5-{[(2S,6S)-6-(hydroxymethyl)-11-methoxy-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol

• ChemBase编号: 763309
• 分子式: C21H23NO4S
• 平均质量: 385.47662
• 单一同位素质量: 385.13477922
• SMILES: [C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(C1)Cc1scc(C#CCO)c1)CO
• Canonical SMILES: OCC#Cc1csc(c1)CN1C[C@H]2[C@](C1)(CO)COc1c2ccc(c1)OC
• InChI: InChI=1S/C21H23NO4S/c1-25-16-4-5-18-19-10-22(9-17-7-15(11-27-17)3-2-6-23)12-21(19,13-24)14-26-20(18)8-16/h4-5,7-8,11,19,23-24H,6,9-10,12-14H2,1H3/t19-,21-/m1/s1
• InChIKey: YTZKTNRQQONPOH-TZIWHRDSSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[(2S,6S)-6-(hydroxymethyl)-11-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol
• IUPAC传统名: 3-(5-{[(2S,6S)-6-(hydroxymethyl)-11-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol
• 别名: 3-(5-{[(3aS*,9bS*)-3a-(hydroxymethyl)-7-methoxy-1,3a,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2(3H)-yl]methyl}-3-thienyl)prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.038472
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1197935
• LogD (pH = 7.4): 0.61464244
• Log P: 1.8232584
• 摩尔折射率: 103.1302 cm^3
• 极化性: 40.31856 Å^3
• 极化表面积: 62.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.17
• LOG S: -2.85
• 极化表面积: 62.16 Å^2
• 可自由旋转的化学键: 6