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-(thiophen-2-yl)ethan-1-one

• ChemBase编号: 315206
• 分子式: C19H21NO4S
• 平均质量: 359.43934
• 单一同位素质量: 359.11912916
• SMILES: [C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(C(=O)Cc2sccc2)C1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)Cc1cccs1)ccc(c3)OC
• InChI: InChI=1S/C19H21NO4S/c1-23-13-4-5-15-16-9-20(18(22)8-14-3-2-6-25-14)10-19(16,11-21)12-24-17(15)7-13/h2-7,16,21H,8-12H2,1H3/t16-,19-/m1/s1
• InChIKey: LLSMGLAHNFARMI-VQIMIIECSA-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-(thiophen-2-yl)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-(thiophen-2-yl)ethanone
• 别名: [(3aS*,9bS*)-7-methoxy-2-(2-thienylacetyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.977202
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4535252
• LogD (pH = 7.4): 1.4535252
• Log P: 1.4535252
• 摩尔折射率: 95.0629 cm^3
• 极化性: 36.901012 Å^3
• 极化表面积: 59.0 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: 2.18
• LOG S: -3.68
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4