4-[(2S,6S)-6-(hydroxymethyl)-11-methoxy-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-4-yl]-2-methoxypyridine-3-carbonitrile

• ChemBase编号: 373483
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: N1(c2c(c(ncc2)OC)C#N)C[C@H]2[C@@](C1)(COc1c2ccc(c1)OC)CO
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)c1ccnc(c1C#N)OC)CO
• InChI: InChI=1S/C20H21N3O4/c1-25-13-3-4-14-16-9-23(10-20(16,11-24)12-27-18(14)7-13)17-5-6-22-19(26-2)15(17)8-21/h3-7,16,24H,9-12H2,1-2H3/t16-,20-/m1/s1
• InChIKey: UGYJOAMXTYKEFW-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S,6S)-6-(hydroxymethyl)-11-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-4-yl]-2-methoxypyridine-3-carbonitrile
• IUPAC传统名: 4-[(2S,6S)-6-(hydroxymethyl)-11-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-4-yl]-2-methoxypyridine-3-carbonitrile
• 别名: 4-[(3aS*,9bS*)-3a-(hydroxymethyl)-7-methoxy-1,3a,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2(3H)-yl]-2-methoxynicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.977338
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.4437269
• LogD (pH = 7.4): 1.4457145
• Log P: 1.4457399
• 摩尔折射率: 100.0198 cm^3
• 极化性: 37.87332 Å^3
• 极化表面积: 87.84 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: 6
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.41
• 极化表面积: 87.84 Å^2
• 可自由旋转的化学键: 4