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

• ChemBase编号: 742682
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CCc1ccncc1)c1c(OC2)cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)CCc1ccncc1)cccc3
• InChI: InChI=1S/C20H22N2O3/c23-13-20-12-22(19(24)6-5-15-7-9-21-10-8-15)11-17(20)16-3-1-2-4-18(16)25-14-20/h1-4,7-10,17,23H,5-6,11-14H2/t17-,20-/m1/s1
• InChIKey: DWVXMVJGUFZUIK-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]-3-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]-3-(pyridin-4-yl)propan-1-one
• 别名: [(3aS*,9bS*)-2-(3-pyridin-4-ylpropanoyl)-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): 0.8086455
• LogD (pH = 7.4): 0.9234703
• Log P: 0.9252113
• 摩尔折射率: 94.1539 cm^3
• 极化性: 36.64163 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -1.84
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4