methyl (1R,3S,3aR,6aS)-3-(4-fluoro-2-methylphenyl)-1,5-dimethyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

• ChemBase编号: 702131
• 分子式: C17H19FN2O4
• 平均质量: 334.3421632
• 单一同位素质量: 334.13288532
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)C)c1c(cc(cc1)F)C
• Canonical SMILES: COC(=O)[C@]1(C)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1ccc(cc1C)F
• InChI: InChI=1S/C17H19FN2O4/c1-8-7-9(18)5-6-10(8)13-11-12(15(22)20(3)14(11)21)17(2,19-13)16(23)24-4/h5-7,11-13,19H,1-4H3/t11-,12-,13-,17-/m1/s1
• InChIKey: OLVXCPKYVLLGNR-HPTBWKMGSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,3S,3aR,6aS)-3-(4-fluoro-2-methylphenyl)-1,5-dimethyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• IUPAC传统名: methyl (1R,3S,3aR,6aS)-3-(4-fluoro-2-methylphenyl)-1,5-dimethyl-4,6-dioxo-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• 别名: methyl (1R*,3S*,3aR*,6aS*)-3-(4-fluoro-2-methylphenyl)-1,5-dimethyl-4,6-dioxooctahydropyrrolo[3,4-c]pyrrole-1-carboxylate

理论计算性质

JChem

• Acid pKa: 14.7848425
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7359222
• LogD (pH = 7.4): 1.2931647
• Log P: 1.3078735
• 摩尔折射率: 82.9 cm^3
• 极化性: 32.38421 Å^3
• 极化表面积: 75.71 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: 5
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.0
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 3