(2R,6R)-4-[(1-ethyl-1H-pyrazol-5-yl)sulfonyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-6-carboxylic acid

• ChemBase编号: 418460
• 分子式: C17H19N3O5S
• 平均质量: 377.41486
• 单一同位素质量: 377.10454172
• SMILES: S(=O)(=O)(c1n(ncc1)CC)N1C[C@@]2([C@H](C1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: CCn1nccc1S(=O)(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C17H19N3O5S/c1-2-20-15(7-8-18-20)26(23,24)19-9-13-12-5-3-4-6-14(12)25-11-17(13,10-19)16(21)22/h3-8,13H,2,9-11H2,1H3,(H,21,22)/t13-,17-/m1/s1
• InChIKey: PMWAIBFVTIEGGJ-CXAGYDPISA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[(1-ethyl-1H-pyrazol-5-yl)sulfonyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-triene-6-carboxylic acid
• IUPAC传统名: (2R,6R)-4-(2-ethylpyrazol-3-ylsulfonyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-2-[(1-ethyl-1H-pyrazol-5-yl)sulfonyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.421147
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2477947
• LogD (pH = 7.4): -2.5776234
• Log P: 0.8199629
• 摩尔折射率: 103.5857 cm^3
• 极化性: 36.519318 Å^3
• 极化表面积: 101.73 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: 6
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.04
• 极化表面积: 101.73 Å^2
• 可自由旋转的化学键: 3