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

• ChemBase编号: 643299
• 分子式: C19H20N2O3S
• 平均质量: 356.4387
• 单一同位素质量: 356.11946351
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CSc1ccncc1)c1c(OC2)cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)CSc1ccncc1)cccc3
• InChI: InChI=1S/C19H20N2O3S/c22-12-19-11-21(18(23)10-25-14-5-7-20-8-6-14)9-16(19)15-3-1-2-4-17(15)24-13-19/h1-8,16,22H,9-13H2/t16-,19-/m1/s1
• InChIKey: MLMCGNKMMNYHDL-VQIMIIECSA-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]-2-(pyridin-4-ylsulfanyl)ethan-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]-2-(pyridin-4-ylsulfanyl)ethanone
• 别名: [(3aS*,9bS*)-2-[(pyridin-4-ylthio)acetyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.977141
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.53582263
• LogD (pH = 7.4): 0.636272
• Log P: 0.6377609
• 摩尔折射率: 97.2364 cm^3
• 极化性: 37.852303 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: 1.69
• LOG S: -3.24
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4