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

• ChemBase编号: 614934
• 分子式: C13H15F3N2O4
• 平均质量: 320.2644096
• 单一同位素质量: 320.09839163
• SMILES: [C@]12([C@H](C(=O)N(C2)CC=C)CN(C1)C(=O)CC(F)(F)F)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)CC(F)(F)F)C(=O)O
• InChI: InChI=1S/C13H15F3N2O4/c1-2-3-17-6-12(11(21)22)7-18(5-8(12)10(17)20)9(19)4-13(14,15)16/h2,8H,1,3-7H2,(H,21,22)/t8-,12+/m0/s1
• InChIKey: NTSNMUJBKKCJRQ-QPUJVOFHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.224252
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.485155
• LogD (pH = 7.4): -3.206351
• Log P: -0.18939228
• 摩尔折射率: 68.3242 cm^3
• 极化性: 25.59481 Å^3
• 极化表面积: 77.92 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: 1.26
• LOG S: -2.61
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4