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

• ChemBase编号: 610291
• 分子式: C18H21N3O6
• 平均质量: 375.37584
• 单一同位素质量: 375.14303541
• SMILES: [C@H]12[C@@H](C(=O)N(C2=O)C)[C@H](N[C@@]1(CC(=O)OC)C(=O)OC)c1nc(ccc1)C
• Canonical SMILES: COC(=O)C[C@]1(N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1cccc(n1)C)C(=O)OC
• InChI: InChI=1S/C18H21N3O6/c1-9-6-5-7-10(19-9)14-12-13(16(24)21(2)15(12)23)18(20-14,17(25)27-4)8-11(22)26-3/h5-7,12-14,20H,8H2,1-4H3/t12-,13-,14-,18-/m1/s1
• InChIKey: MZPYIJHKWCAVQG-UHQDVWGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.39751
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.77855045
• LogD (pH = 7.4): -0.6979404
• Log P: -0.6968089
• 摩尔折射率: 90.4344 cm^3
• 极化性: 36.307724 Å^3
• 极化表面积: 114.9 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: -0.28
• LOG S: -1.71
• 极化表面积: 114.9 Å^2
• 可自由旋转的化学键: 6