(3aR,6aR)-2-(pyridin-2-yl)-5-(4,4,4-trifluorobutanoyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 357298
• 分子式: C16H18F3N3O3
• 平均质量: 357.3276296
• 单一同位素质量: 357.13002611
• SMILES: [C@]12([C@@H](CN(C1)C(=O)CCC(F)(F)F)CN(C2)c1ncccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)c1ccccn1)C(=O)O)CCC(F)(F)F
• InChI: InChI=1S/C16H18F3N3O3/c17-16(18,19)5-4-13(23)22-8-11-7-21(12-3-1-2-6-20-12)9-15(11,10-22)14(24)25/h1-3,6,11H,4-5,7-10H2,(H,24,25)/t11-,15-/m1/s1
• InChIKey: VQSVDXPLSIZHJN-IAQYHMDHSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-(pyridin-2-yl)-5-(4,4,4-trifluorobutanoyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-(pyridin-2-yl)-5-(4,4,4-trifluorobutanoyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-(2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2522993
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.35348395
• LogD (pH = 7.4): -1.2731876
• Log P: -0.31153056
• 摩尔折射率: 82.5952 cm^3
• 极化性: 30.59115 Å^3
• 极化表面积: 73.74 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: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.69
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5