1-[(2S,6S)-6-(hydroxymethyl)-11-methoxy-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]-2-(pyridin-4-ylsulfanyl)ethan-1-one

• ChemBase编号: 523079
• 分子式: C20H22N2O4S
• 平均质量: 386.46468
• 单一同位素质量: 386.13002819
• SMILES: [C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(C1)C(=O)CSc1ccncc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)CSc1ccncc1)ccc(c3)OC
• InChI: InChI=1S/C20H22N2O4S/c1-25-14-2-3-16-17-9-22(11-20(17,12-23)13-26-18(16)8-14)19(24)10-27-15-4-6-21-7-5-15/h2-8,17,23H,9-13H2,1H3/t17-,20-/m1/s1
• InChIKey: HOEAFFHWWKMCLP-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S,6S)-6-(hydroxymethyl)-11-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]-2-(pyridin-4-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[(2S,6S)-6-(hydroxymethyl)-11-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]-2-(pyridin-4-ylsulfanyl)ethanone
• 别名: [(3aS*,9bS*)-7-methoxy-2-[(pyridin-4-ylthio)acetyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.977141
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.37815136
• LogD (pH = 7.4): 0.47860077
• Log P: 0.48008963
• 摩尔折射率: 103.6996 cm^3
• 极化性: 40.382412 Å^3
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.29
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 5