1-{5-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-4-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 602587
• 分子式: C19H19NO4S
• 平均质量: 357.42346
• 单一同位素质量: 357.10347909
• SMILES: N1(C(=O)c2sc(cc2)C(=O)C)C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1ccc(s1)C(=O)C)cccc3
• InChI: InChI=1S/C19H19NO4S/c1-12(22)16-6-7-17(25-16)18(23)20-8-14-13-4-2-3-5-15(13)24-11-19(14,9-20)10-21/h2-7,14,21H,8-11H2,1H3/t14-,19-/m1/s1
• InChIKey: VOJHYXKVHZHWAN-AUUYWEPGSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-triene-4-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{5-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-triene-4-carbonyl]thiophen-2-yl}ethanone
• 别名: 1-(5-{[(3aS*,9bS*)-3a-(hydroxymethyl)-1,3a,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2(3H)-yl]carbonyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.506986
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.321118
• LogD (pH = 7.4): 1.321118
• Log P: 1.321118
• 摩尔折射率: 94.7352 cm^3
• 极化性: 36.1087 Å^3
• 极化表面积: 66.84 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: 1.66
• LOG S: -3.22
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 3