(3aR,6aR)-2-(prop-2-en-1-yl)-5-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 481901
• 分子式: C15H17F3N4O3
• 平均质量: 358.3156896
• 单一同位素质量: 358.12527508
• SMILES: [C@]12([C@@H](CN(C(=O)c3cc(n[nH]3)C(F)(F)F)C1)CN(C2)CC=C)C(=O)O
• Canonical SMILES: C=CCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)c1[nH]nc(c1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C15H17F3N4O3/c1-2-3-21-5-9-6-22(8-14(9,7-21)13(24)25)12(23)10-4-11(20-19-10)15(16,17)18/h2,4,9H,1,3,5-8H2,(H,19,20)(H,24,25)/t9-,14-/m1/s1
• InChIKey: NSERALWBHIDFAH-YMTOWFKASA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-(prop-2-en-1-yl)-5-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-(prop-2-en-1-yl)-5-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-allyl-5-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1080816
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9847032
• LogD (pH = 7.4): -2.0505176
• Log P: -1.9856898
• 摩尔折射率: 82.9287 cm^3
• 极化性: 30.123243 Å^3
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.42
• LOG S: -2.17
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 5