[(2S,6S)-4-[5-(ethylsulfanyl)thiophene-2-carbonyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-6-yl]methanol

• ChemBase编号: 690107
• 分子式: C19H21NO3S2
• 平均质量: 375.50494
• 单一同位素质量: 375.09628554
• SMILES: N1(C(=O)c2sc(cc2)SCC)C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: CCSc1ccc(s1)C(=O)N1C[C@H]2[C@](C1)(CO)COc1c2cccc1
• InChI: InChI=1S/C19H21NO3S2/c1-2-24-17-8-7-16(25-17)18(22)20-9-14-13-5-3-4-6-15(13)23-12-19(14,10-20)11-21/h3-8,14,21H,2,9-12H2,1H3/t14-,19-/m1/s1
• InChIKey: ICTULQPBXZVBLC-AUUYWEPGSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-[5-(ethylsulfanyl)thiophene-2-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-[5-(ethylsulfanyl)thiophene-2-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-{[5-(ethylthio)-2-thienyl]carbonyl}-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.977185
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6782742
• LogD (pH = 7.4): 2.6782742
• Log P: 2.6782742
• 摩尔折射率: 101.2649 cm^3
• 极化性: 39.07255 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 3.42
• LOG S: -4.86
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4