2-(2-chlorophenoxy)-1-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]ethan-1-one

• ChemBase编号: 821067
• 分子式: C20H20ClNO4
• 平均质量: 373.8301
• 单一同位素质量: 373.10808581
• SMILES: [C@@]12([C@H](CN(C1)C(=O)COc1c(Cl)cccc1)c1c(OC2)cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)COc1ccccc1Cl)cccc3
• InChI: InChI=1S/C20H20ClNO4/c21-16-6-2-4-8-18(16)25-10-19(24)22-9-15-14-5-1-3-7-17(14)26-13-20(15,11-22)12-23/h1-8,15,23H,9-13H2/t15-,20-/m1/s1
• InChIKey: UDSWMTZYZCWGEY-FOIQADDNSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenoxy)-1-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]ethan-1-one
• IUPAC传统名: 2-(2-chlorophenoxy)-1-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]ethanone
• 别名: [(3aS*,9bS*)-2-[(2-chlorophenoxy)acetyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.966287
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9849235
• LogD (pH = 7.4): 1.9849235
• Log P: 1.9849235
• 摩尔折射率: 97.7548 cm^3
• 极化性: 38.288925 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.39
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4