4-{3-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]propoxy}benzamide

• ChemBase编号: 780687
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: [C@@]12([C@@H](c3c(OC2)cccc3)CN(C1)CCCOc1ccc(C(=O)N)cc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)CCCOc1ccc(cc1)C(=O)N)cccc3
• InChI: InChI=1S/C22H26N2O4/c23-21(26)16-6-8-17(9-7-16)27-11-3-10-24-12-19-18-4-1-2-5-20(18)28-15-22(19,13-24)14-25/h1-2,4-9,19,25H,3,10-15H2,(H2,23,26)/t19-,22-/m1/s1
• InChIKey: CWJAYCSNHIXEIV-DENIHFKCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.461526
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7260745
• LogD (pH = 7.4): 0.015298013
• Log P: 1.1917305
• 摩尔折射率: 107.2127 cm^3
• 极化性: 41.29366 Å^3
• 极化表面积: 85.02 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: 2
• Log P: 2.27
• LOG S: -3.93
• 极化表面积: 85.02 Å^2
• 可自由旋转的化学键: 7