methyl (1R,3S,3aR,6aS)-3-(3-cyanophenyl)-1-(2-methoxy-2-oxoethyl)-5-methyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

• ChemBase编号: 488679
• 分子式: C19H19N3O6
• 平均质量: 385.37066
• 单一同位素质量: 385.12738534
• SMILES: [C@H]12[C@@H](C(=O)N(C2=O)C)[C@H](N[C@@]1(CC(=O)OC)C(=O)OC)c1cc(C#N)ccc1
• Canonical SMILES: COC(=O)[C@]1(CC(=O)OC)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1cccc(c1)C#N
• InChI: InChI=1S/C19H19N3O6/c1-22-16(24)13-14(17(22)25)19(18(26)28-3,8-12(23)27-2)21-15(13)11-6-4-5-10(7-11)9-20/h4-7,13-15,21H,8H2,1-3H3/t13-,14-,15-,19-/m1/s1
• InChIKey: VHIQNFURFIKCIM-DEXNDLTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.444998
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.094939135
• LogD (pH = 7.4): 0.010405487
• Log P: 0.011928474
• 摩尔折射率: 94.1685 cm^3
• 极化性: 37.260204 Å^3
• 极化表面积: 125.8 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: 8
• 质子供体: 1
• Log P: 0.15
• LOG S: -3.71
• 极化表面积: 125.8 Å^2
• 可自由旋转的化学键: 6