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

• ChemBase编号: 482100
• 分子式: C17H19N3O6
• 平均质量: 361.34926
• 单一同位素质量: 361.12738534
• SMILES: [C@H]12[C@@H](C(=O)N(C2=O)C)[C@H](N[C@@]1(CC(=O)OC)C(=O)OC)c1cnccc1
• Canonical SMILES: COC(=O)C[C@]1(N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1cccnc1)C(=O)OC
• InChI: InChI=1S/C17H19N3O6/c1-20-14(22)11-12(15(20)23)17(16(24)26-3,7-10(21)25-2)19-13(11)9-5-4-6-18-8-9/h4-6,8,11-13,19H,7H2,1-3H3/t11-,12-,13-,17-/m1/s1
• InChIKey: IZUXMVRGIKIZBJ-HPTBWKMGSA-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-4,6-dioxo-3-(pyridin-3-yl)-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• IUPAC传统名: methyl (1R,3S,3aR,6aS)-1-(2-methoxy-2-oxoethyl)-5-methyl-4,6-dioxo-3-(pyridin-3-yl)-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• 别名: methyl (1R*,3S*,3aR*,6aS*)-1-(2-methoxy-2-oxoethyl)-5-methyl-4,6-dioxo-3-pyridin-3-yloctahydropyrrolo[3,4-c]pyrrole-1-carboxylate

理论计算性质

JChem

• Acid pKa: 14.443251
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1424142
• LogD (pH = 7.4): -1.0629472
• Log P: -1.0618402
• 摩尔折射率: 86.29 cm^3
• 极化性: 34.554348 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: -0.78
• LOG S: -1.18
• 极化表面积: 114.9 Å^2
• 可自由旋转的化学键: 6