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

• ChemBase编号: 407728
• 分子式: C17H20N2O6
• 平均质量: 348.3505
• 单一同位素质量: 348.13213637
• SMILES: [C@H]12[C@H](C(=O)N(C1=O)C)[C@@H](N[C@@H]2c1c(c(OCC)ccc1)O)C(=O)OC
• Canonical SMILES: CCOc1cccc(c1O)[C@H]1N[C@H]([C@@H]2[C@H]1C(=O)N(C2=O)C)C(=O)OC
• InChI: InChI=1S/C17H20N2O6/c1-4-25-9-7-5-6-8(14(9)20)12-10-11(13(18-12)17(23)24-3)16(22)19(2)15(10)21/h5-7,10-13,18,20H,4H2,1-3H3/t10-,11+,12-,13-/m1/s1
• InChIKey: GCDPBRFVCWHMOT-YVECIDJPSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,3S,3aR,6aS)-3-(3-ethoxy-2-hydroxyphenyl)-5-methyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• IUPAC传统名: methyl (1R,3S,3aR,6aS)-3-(3-ethoxy-2-hydroxyphenyl)-5-methyl-4,6-dioxo-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylate
• 别名: methyl (1R*,3S*,3aR*,6aS*)-3-(3-ethoxy-2-hydroxyphenyl)-5-methyl-4,6-dioxooctahydropyrrolo[3,4-c]pyrrole-1-carboxylate

理论计算性质

JChem

• Acid pKa: 9.145328
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.75674117
• LogD (pH = 7.4): 0.072215125
• Log P: 0.11455562
• 摩尔折射率: 86.1218 cm^3
• 极化性: 34.085007 Å^3
• 极化表面积: 105.17 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: 0.15
• LOG S: -3.18
• 极化表面积: 105.17 Å^2
• 可自由旋转的化学键: 5