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

• ChemBase编号: 685481
• 分子式: C16H22N2O6
• 平均质量: 338.35568
• 单一同位素质量: 338.14778643
• SMILES: [C@H]12[C@@H](C(=O)N(C2=O)C)[C@H](N[C@@]1(CC(=O)OC)C(=O)OC)/C(=C/C)/C
• Canonical SMILES: COC(=O)[C@]1(CC(=O)OC)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)/C(=C/C)/C
• InChI: InChI=1S/C16H22N2O6/c1-6-8(2)12-10-11(14(21)18(3)13(10)20)16(17-12,15(22)24-5)7-9(19)23-4/h6,10-12,17H,7H2,1-5H3/b8-6+/t10-,11-,12-,16-/m1/s1
• InChIKey: MLEVKPBTHQRXIA-WKRNXKFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.454834
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.40214813
• LogD (pH = 7.4): -0.21047863
• Log P: -0.20739475
• 摩尔折射率: 82.9525 cm^3
• 极化性: 32.96456 Å^3
• 极化表面积: 102.01 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: 7
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.39
• 极化表面积: 102.01 Å^2
• 可自由旋转的化学键: 6