methyl (1S,3R,3aR,6aS)-3-[(3Z)-hex-3-en-1-yl]-1-(hydroxymethyl)-5-methyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

• ChemBase编号: 442274
• 分子式: C16H24N2O5
• 平均质量: 324.37216
• 单一同位素质量: 324.16852188
• SMILES: [C@@H]12[C@@](N[C@@H]([C@@H]1C(=O)N(C2=O)C)CC/C=C\CC)(C(=O)OC)CO
• Canonical SMILES: CC/C=C\CC[C@H]1N[C@@]([C@@H]2[C@H]1C(=O)N(C2=O)C)(CO)C(=O)OC
• InChI: InChI=1S/C16H24N2O5/c1-4-5-6-7-8-10-11-12(14(21)18(2)13(11)20)16(9-19,17-10)15(22)23-3/h5-6,10-12,17,19H,4,7-9H2,1-3H3/b6-5-/t10-,11+,12-,16-/m1/s1
• InChIKey: XOFKUUKKWCJCNM-RCGWOZKSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.001241
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7087711
• LogD (pH = 7.4): 0.14090267
• Log P: 0.17605041
• 摩尔折射率: 83.3667 cm^3
• 极化性: 32.765266 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.37
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 7