1-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one

• ChemBase编号: 848500
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CSc1nc(n[nH]1)C)c1c(OC2)cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)CSc1[nH]nc(n1)C)cccc3
• InChI: InChI=1S/C17H20N4O3S/c1-11-18-16(20-19-11)25-7-15(23)21-6-13-12-4-2-3-5-14(12)24-10-17(13,8-21)9-22/h2-5,13,22H,6-10H2,1H3,(H,18,19,20)/t13-,17-/m1/s1
• InChIKey: OTVWSJGKVXCHAK-CXAGYDPISA-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-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]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-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethanone
• 别名: [(3aS*,9bS*)-2-{[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 8.308698
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.88279104
• LogD (pH = 7.4): 0.83443016
• Log P: 0.88345903
• 摩尔折射率: 96.3525 cm^3
• 极化性: 36.507996 Å^3
• 极化表面积: 91.34 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: 5
• 质子供体: 2
• Log P: 1.48
• LOG S: -3.09
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 4