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

• ChemBase编号: 593427
• 分子式: C14H19F3N2O3
• 平均质量: 320.3074696
• 单一同位素质量: 320.13477714
• SMILES: [C@]12([C@@H](CN(C1)C(=O)CCC(F)(F)F)CN(C2)CC=C)C(=O)O
• Canonical SMILES: C=CCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)CCC(F)(F)F)C(=O)O
• InChI: InChI=1S/C14H19F3N2O3/c1-2-5-18-6-10-7-19(9-13(10,8-18)12(21)22)11(20)3-4-14(15,16)17/h2,10H,1,3-9H2,(H,21,22)/t10-,13-/m1/s1
• InChIKey: BNBMFBRVCIULII-ZWNOBZJWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5128212
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9911095
• LogD (pH = 7.4): -1.9956542
• Log P: -1.9888148
• 摩尔折射率: 73.1028 cm^3
• 极化性: 27.533659 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.54
• LOG S: -2.85
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6