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

• ChemBase编号: 719752
• 分子式: C18H20N2O3S2
• 平均质量: 376.493
• 单一同位素质量: 376.09153451
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CSc1nc(cs1)C)c1c(OC2)cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)CSc1scc(n1)C)cccc3
• InChI: InChI=1S/C18H20N2O3S2/c1-12-7-24-17(19-12)25-8-16(22)20-6-14-13-4-2-3-5-15(13)23-11-18(14,9-20)10-21/h2-5,7,14,21H,6,8-11H2,1H3/t14-,18-/m1/s1
• InChIKey: RCZYNUVNLWGLTM-RDTXWAMCSA-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-[(4-methyl-1,3-thiazol-2-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-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
• 别名: [(3aS*,9bS*)-2-{[(4-methyl-1,3-thiazol-2-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: 14.977128
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3298062
• LogD (pH = 7.4): 1.3298458
• Log P: 1.3298463
• 摩尔折射率: 98.6665 cm^3
• 极化性: 38.348396 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: 3.17
• LOG S: -4.65
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4