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

• ChemBase编号: 523326
• 分子式: C17H16N2O4S
• 平均质量: 344.38494
• 单一同位素质量: 344.083078
• SMILES: [C@@]12([C@H](CN(C(=O)c3c(ncs3)C)C1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: Cc1ncsc1C(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C17H16N2O4S/c1-10-14(24-9-18-10)15(20)19-6-12-11-4-2-3-5-13(11)23-8-17(12,7-19)16(21)22/h2-5,9,12H,6-8H2,1H3,(H,21,22)/t12-,17-/m1/s1
• InChIKey: UNVZBCTVSKTNKV-SJKOYZFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.995106
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.40233302
• LogD (pH = 7.4): -2.0494456
• Log P: 1.1132158
• 摩尔折射率: 87.1849 cm^3
• 极化性: 33.19365 Å^3
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.48
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 2