[(2S,6S)-4-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-6-yl]methanol

• ChemBase编号: 794097
• 分子式: C19H19NO5S
• 平均质量: 373.42286
• 单一同位素质量: 373.09839371
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1scc2c1OCCO2)cccc3
• InChI: InChI=1S/C19H19NO5S/c21-10-19-9-20(7-13(19)12-3-1-2-4-14(12)25-11-19)18(22)17-16-15(8-26-17)23-5-6-24-16/h1-4,8,13,21H,5-7,9-11H2/t13-,19-/m1/s1
• InChIKey: KUBSOOZDDGGZLI-BFUOFWGJSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-{2H,3H-thieno[3,4-b][1,4]dioxine-5-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-{2H,3H-thieno[3,4-b][1,4]dioxine-5-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-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1441636
• LogD (pH = 7.4): 1.1441636
• Log P: 1.1441636
• 摩尔折射率: 95.5057 cm^3
• 极化性: 36.694855 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.23
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 2