(2R,6R)-4-[(dimethyl-1,3-thiazol-5-yl)methyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 837011
• 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)Cc1sc(nc1C)C)C(=O)O
• Canonical SMILES: Cc1nc(c(s1)CN1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)C
• InChI: InChI=1S/C18H20N2O3S/c1-11-16(24-12(2)19-11)8-20-7-14-13-5-3-4-6-15(13)23-10-18(14,9-20)17(21)22/h3-6,14H,7-10H2,1-2H3,(H,21,22)/t14-,18-/m1/s1
• InChIKey: LTSNIOKYEPYXMK-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[(dimethyl-1,3-thiazol-5-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-[(dimethyl-1,3-thiazol-5-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-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.560214
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8545498
• LogD (pH = 7.4): -0.85265905
• Log P: -0.8513884
• 摩尔折射率: 91.2965 cm^3
• 极化性: 35.389126 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 3
• 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: -6.09
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 3