methyl (1S,3S,3aR,6aS)-3-[1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]-1-(hydroxymethyl)-5-methyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

• ChemBase编号: 362079
• 分子式: C17H24N4O6
• 平均质量: 380.39566
• 单一同位素质量: 380.16958451
• SMILES: [C@@H]12[C@@](N[C@@H]([C@@H]1C(=O)N(C2=O)C)c1c(nn(c1C)CCO)C)(C(=O)OC)CO
• Canonical SMILES: OCCn1nc(c(c1C)[C@H]1N[C@@]([C@@H]2[C@H]1C(=O)N(C2=O)C)(CO)C(=O)OC)C
• InChI: InChI=1S/C17H24N4O6/c1-8-10(9(2)21(19-8)5-6-22)13-11-12(15(25)20(3)14(11)24)17(7-23,18-13)16(26)27-4/h11-13,18,22-23H,5-7H2,1-4H3/t11-,12-,13-,17-/m1/s1
• InChIKey: LGKZEMXDYPASLG-HPTBWKMGSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1S,3S,3aR,6aS)-3-[1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]-1-(hydroxymethyl)-5-methyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• IUPAC传统名: methyl (1S,3S,3aR,6aS)-3-[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]-1-(hydroxymethyl)-5-methyl-4,6-dioxo-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• 别名: methyl (1S*,3S*,3aR*,6aS*)-3-[1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]-1-(hydroxymethyl)-5-methyl-4,6-dioxooctahydropyrrolo[3,4-c]pyrrole-1-carboxylate

理论计算性质

JChem

• Acid pKa: 13.896796
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.480962
• LogD (pH = 7.4): -2.3287954
• Log P: -2.3264704
• 摩尔折射率: 104.123 cm^3
• 极化性: 36.22377 Å^3
• 极化表面积: 133.99 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: 3
• Log P: -2.32
• LOG S: -1.3
• 极化表面积: 133.99 Å^2
• 可自由旋转的化学键: 6