(3aS,6aS)-2-[2-chloro-5-(trifluoromethyl)benzoyl]-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 457563
• 分子式: C16H16ClF3N2O3
• 平均质量: 376.7580496
• 单一同位素质量: 376.08015472
• SMILES: [C@@]12([C@H](CN(C(=O)c3cc(C(F)(F)F)ccc3Cl)C1)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)c1cc(ccc1Cl)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C16H16ClF3N2O3/c1-21-5-10-6-22(8-15(10,7-21)14(24)25)13(23)11-4-9(16(18,19)20)2-3-12(11)17/h2-4,10H,5-8H2,1H3,(H,24,25)/t10-,15-/m0/s1
• InChIKey: GKCGREIAHCOUGE-BONVTDFDSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-[2-chloro-5-(trifluoromethyl)benzoyl]-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-[2-chloro-5-(trifluoromethyl)benzoyl]-5-methyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[2-chloro-5-(trifluoromethyl)benzoyl]-5-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9287822
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.721471
• LogD (pH = 7.4): -0.72475344
• Log P: -0.72092795
• 摩尔折射率: 85.3779 cm^3
• 极化性: 31.722147 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.12
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3