(2R,6R)-4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 600320
• 分子式: C18H20N2O3S
• 平均质量: 344.428
• 单一同位素质量: 344.11946351
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)Cc1nc(sc1)CC)C(=O)O
• Canonical SMILES: CCc1scc(n1)CN1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C18H20N2O3S/c1-2-16-19-12(9-24-16)7-20-8-14-13-5-3-4-6-15(13)23-11-18(14,10-20)17(21)22/h3-6,9,14H,2,7-8,10-11H2,1H3,(H,21,22)/t14-,18-/m1/s1
• InChIKey: WONUCHUCKVISPP-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[(2-ethyl-1,3-thiazol-4-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-[(2-ethyl-1,3-thiazol-4-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-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.304374
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.32338893
• LogD (pH = 7.4): -0.37626237
• Log P: -0.32347322
• 摩尔折射率: 91.0256 cm^3
• 极化性: 35.469254 Å^3
• 极化表面积: 62.66 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: 5
• 质子供体: 1
• Log P: 2.77
• LOG S: -6.15
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4