[(2S,6S)-4-[2-(methylsulfanyl)pyridine-3-carbonyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-6-yl]methanol

• ChemBase编号: 556997
• 分子式: C19H20N2O3S
• 平均质量: 356.4387
• 单一同位素质量: 356.11946351
• SMILES: N1(C(=O)c2c(nccc2)SC)C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: CSc1ncccc1C(=O)N1C[C@H]2[C@](C1)(CO)COc1c2cccc1
• InChI: InChI=1S/C19H20N2O3S/c1-25-17-14(6-4-8-20-17)18(23)21-9-15-13-5-2-3-7-16(13)24-12-19(15,10-21)11-22/h2-8,15,22H,9-12H2,1H3/t15-,19-/m1/s1
• InChIKey: ZWXPUHNCUBZLSM-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-[2-(methylsulfanyl)pyridine-3-carbonyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• IUPAC传统名: [(2S,6S)-4-[2-(methylsulfanyl)pyridine-3-carbonyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• 别名: [(3aS*,9bS*)-2-{[2-(methylthio)pyridin-3-yl]carbonyl}-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.977186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7228762
• LogD (pH = 7.4): 1.7231485
• Log P: 1.7231519
• 摩尔折射率: 98.5739 cm^3
• 极化性: 37.656826 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.27
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 3