methyl (1S,3S,3aR,6aS)-3-(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)-5-ethyl-1-(hydroxymethyl)-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

• ChemBase编号: 763041
• 分子式: C21H26N2O6
• 平均质量: 402.44094
• 单一同位素质量: 402.17908656
• SMILES: [C@@H]12[C@@](N[C@@H]([C@@H]1C(=O)N(C2=O)CC)c1c2OC(Cc2ccc1)(C)C)(C(=O)OC)CO
• Canonical SMILES: CCN1C(=O)[C@@H]2[C@H](C1=O)[C@](N[C@@H]2c1cccc2c1OC(C2)(C)C)(CO)C(=O)OC
• InChI: InChI=1S/C21H26N2O6/c1-5-23-17(25)13-14(18(23)26)21(10-24,19(27)28-4)22-15(13)12-8-6-7-11-9-20(2,3)29-16(11)12/h6-8,13-15,22,24H,5,9-10H2,1-4H3/t13-,14-,15-,21-/m1/s1
• InChIKey: TZWNQEAKCKLPFC-UVUXSLJKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1S,3S,3aR,6aS)-3-(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)-5-ethyl-1-(hydroxymethyl)-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• IUPAC传统名: methyl (1S,3S,3aR,6aS)-3-(2,2-dimethyl-3H-1-benzofuran-7-yl)-5-ethyl-1-(hydroxymethyl)-4,6-dioxo-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• 别名: methyl (1S*,3S*,3aR*,6aS*)-3-(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)-5-ethyl-1-(hydroxymethyl)-4,6-dioxooctahydropyrrolo[3,4-c]pyrrole-1-carboxylate

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• LogD (pH = 7.4): 0.5393016
• Log P: 0.54101706
• 摩尔折射率: 102.7645 cm^3
• 极化性: 40.62642 Å^3
• 极化表面积: 105.17 Å^2
• Acid pKa: 13.895335
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.42232424

Provided by Chembridge

• 可自由旋转的化学键: 5
• Log P: 1.44
• LOG S: -3.36
• 极化表面积: 105.17 Å^2
• 质子受体: 7
• 质子供体: 2