[(2S,6S)-4-[2-(2-ethoxyphenoxy)ethyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-6-yl]methanol

• ChemBase编号: 556103
• 分子式: C22H27NO4
• 平均质量: 369.45408
• 单一同位素质量: 369.19400835
• SMILES: [C@@]12([C@@H](c3c(OC2)cccc3)CN(C1)CCOc1c(OCC)cccc1)CO
• Canonical SMILES: CCOc1ccccc1OCCN1C[C@H]2[C@](C1)(CO)COc1c2cccc1
• InChI: InChI=1S/C22H27NO4/c1-2-25-20-9-5-6-10-21(20)26-12-11-23-13-18-17-7-3-4-8-19(17)27-16-22(18,14-23)15-24/h3-10,18,24H,2,11-16H2,1H3/t18-,22-/m1/s1
• InChIKey: LJVOHMSSSWHYPK-XMSQKQJNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.978045
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.17002594
• LogD (pH = 7.4): 1.6040523
• Log P: 2.4802673
• 摩尔折射率: 104.4807 cm^3
• 极化性: 40.977715 Å^3
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.51
• LOG S: -3.88
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 7