(2R,6R)-4-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 848542
• 分子式: C20H24N2O3S
• 平均质量: 372.48116
• 单一同位素质量: 372.15076364
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)Cc1scc(c1)CN(C)C)C(=O)O
• Canonical SMILES: CN(Cc1csc(c1)CN1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)C
• InChI: InChI=1S/C20H24N2O3S/c1-21(2)8-14-7-15(26-11-14)9-22-10-17-16-5-3-4-6-18(16)25-13-20(17,12-22)19(23)24/h3-7,11,17H,8-10,12-13H2,1-2H3,(H,23,24)/t17-,20-/m1/s1
• InChIKey: HNDPCYYPLCSKLU-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• IUPAC传统名: (2R,6R)-4-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-2-({4-[(dimethylamino)methyl]-2-thienyl}methyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4675322
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.593693
• LogD (pH = 7.4): -0.8191002
• Log P: -0.15330078
• 摩尔折射率: 102.7044 cm^3
• 极化性: 39.77071 Å^3
• 极化表面积: 53.01 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: 2.79
• LOG S: -6.37
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5