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

• ChemBase编号: 706590
• 分子式: C17H14F3N3O4
• 平均质量: 381.3059696
• 单一同位素质量: 381.0936406
• SMILES: [C@@]12([C@H](CN(C(=O)c3cc(n[nH]3)C(F)(F)F)C1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12COc3c([C@H]2CN(C1)C(=O)c1[nH]nc(c1)C(F)(F)F)cccc3
• InChI: InChI=1S/C17H14F3N3O4/c18-17(19,20)13-5-11(21-22-13)14(24)23-6-10-9-3-1-2-4-12(9)27-8-16(10,7-23)15(25)26/h1-5,10H,6-8H2,(H,21,22)(H,25,26)/t10-,16-/m1/s1
• InChIKey: DGQLHCQKDZNONS-QLJPJBMISA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[3-(trifluoromethyl)-1H-pyrazole-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-[5-(trifluoromethyl)-2H-pyrazole-3-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-{[3-(trifluoromethyl)-1H-pyrazol-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: 3.8514204
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.02533398
• LogD (pH = 7.4): -1.6056232
• Log P: 1.6784973
• 摩尔折射率: 86.7675 cm^3
• 极化性: 31.764452 Å^3
• 极化表面积: 95.52 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: 2
• Log P: 1.57
• LOG S: -3.32
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 3