methyl (1R,3S,3aR,6aS)-1-ethyl-5-methyl-4,6-dioxo-3-(3,4,5-trifluorophenyl)-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

• ChemBase编号: 602133
• 分子式: C17H17F3N2O4
• 平均质量: 370.3230896
• 单一同位素质量: 370.11404169
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)CC)c1cc(c(c(c1)F)F)F
• Canonical SMILES: COC(=O)[C@]1(CC)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C17H17F3N2O4/c1-4-17(16(25)26-3)11-10(14(23)22(2)15(11)24)13(21-17)7-5-8(18)12(20)9(19)6-7/h5-6,10-11,13,21H,4H2,1-3H3/t10-,11-,13-,17-/m1/s1
• InChIKey: XVFUMRHVPORSEV-YAMOITTJSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,3S,3aR,6aS)-1-ethyl-5-methyl-4,6-dioxo-3-(3,4,5-trifluorophenyl)-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• IUPAC传统名: methyl (1R,3S,3aR,6aS)-1-ethyl-5-methyl-4,6-dioxo-3-(3,4,5-trifluorophenyl)-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• 别名: methyl (1R*,3S*,3aR*,6aS*)-1-ethyl-5-methyl-4,6-dioxo-3-(3,4,5-trifluorophenyl)octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

理论计算性质

JChem

• Acid pKa: 14.710011
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.245858
• LogD (pH = 7.4): 1.5954707
• Log P: 1.6023784
• 摩尔折射率: 82.8156 cm^3
• 极化性: 32.045372 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.46
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4