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

• ChemBase编号: 790427
• 分子式: C17H23NO4
• 平均质量: 305.36882
• 单一同位素质量: 305.16270822
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CCOCC)c1c(OC2)cccc1)CO
• Canonical SMILES: CCOCCC(=O)N1C[C@H]2[C@](C1)(CO)COc1c2cccc1
• InChI: InChI=1S/C17H23NO4/c1-2-21-8-7-16(20)18-9-14-13-5-3-4-6-15(13)22-12-17(14,10-18)11-19/h3-6,14,19H,2,7-12H2,1H3/t14-,17-/m1/s1
• InChIKey: QFFCXJQIWMXVTD-RHSMWYFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.977202
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.28367424
• LogD (pH = 7.4): 0.28367436
• Log P: 0.2836744
• 摩尔折射率: 82.8893 cm^3
• 极化性: 32.338615 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.54
• LOG S: -2.74
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5