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

• ChemBase编号: 699062
• 分子式: C18H19N3O5
• 平均质量: 357.36056
• 单一同位素质量: 357.13247072
• SMILES: [C@@H]12[C@@](N[C@@H]([C@@H]1C(=O)N(C2=O)CC)c1cc(C#N)ccc1)(C(=O)OC)CO
• Canonical SMILES: CCN1C(=O)[C@@H]2[C@H](C1=O)[C@](N[C@@H]2c1cccc(c1)C#N)(CO)C(=O)OC
• InChI: InChI=1S/C18H19N3O5/c1-3-21-15(23)12-13(16(21)24)18(9-22,17(25)26-2)20-14(12)11-6-4-5-10(7-11)8-19/h4-7,12-14,20,22H,3,9H2,1-2H3/t12-,13-,14-,18-/m1/s1
• InChIKey: WBAJBJDQYKVCBM-UHQDVWGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.897399
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.3992083
• LogD (pH = 7.4): -0.1857856
• Log P: -0.18225569
• 摩尔折射率: 89.6563 cm^3
• 极化性: 35.233868 Å^3
• 极化表面积: 119.73 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: 7
• 质子供体: 2
• Log P: -0.22
• LOG S: -3.19
• 极化表面积: 119.73 Å^2
• 可自由旋转的化学键: 5