6-[(2S,6S)-6-(hydroxymethyl)-11-methoxy-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]pyridine-3-carbonitrile

• ChemBase编号: 767545
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: [C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(C1)c1ncc(C#N)cc1)CO
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)c1ccc(cn1)C#N)CO
• InChI: InChI=1S/C19H19N3O3/c1-24-14-3-4-15-16-9-22(18-5-2-13(7-20)8-21-18)10-19(16,11-23)12-25-17(15)6-14/h2-6,8,16,23H,9-12H2,1H3/t16-,19-/m1/s1
• InChIKey: TZAXSQWOQVURNB-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2S,6S)-6-(hydroxymethyl)-11-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]pyridine-3-carbonitrile
• IUPAC传统名: 6-[(2S,6S)-6-(hydroxymethyl)-11-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]pyridine-3-carbonitrile
• 别名: 6-[(3aS*,9bS*)-3a-(hydroxymethyl)-7-methoxy-1,3a,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2(3H)-yl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.977265
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6029592
• LogD (pH = 7.4): 1.6034055
• Log P: 1.6034111
• 摩尔折射率: 93.5566 cm^3
• 极化性: 35.3343 Å^3
• 极化表面积: 78.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.7
• 极化表面积: 78.61 Å^2
• 可自由旋转的化学键: 3