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

• ChemBase编号: 685895
• 分子式: C19H24N2O7
• 平均质量: 392.40306
• 单一同位素质量: 392.15835112
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)C)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COC(=O)[C@]1(C)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1ccc(c(c1OC)OC)OC
• InChI: InChI=1S/C19H24N2O7/c1-19(18(24)28-6)12-11(16(22)21(2)17(12)23)13(20-19)9-7-8-10(25-3)15(27-5)14(9)26-4/h7-8,11-13,20H,1-6H3/t11-,12-,13-,19-/m1/s1
• InChIKey: LYAWZHSPVBBTPF-BLLFTHONSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,3S,3aR,6aS)-1,5-dimethyl-4,6-dioxo-3-(2,3,4-trimethoxyphenyl)-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• IUPAC传统名: methyl (1R,3S,3aR,6aS)-1,5-dimethyl-4,6-dioxo-3-(2,3,4-trimethoxyphenyl)-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• 别名: methyl (1R*,3S*,3aR*,6aS*)-1,5-dimethyl-4,6-dioxo-3-(2,3,4-trimethoxyphenyl)octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

理论计算性质

JChem

• Acid pKa: 14.781543
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.043543246
• LogD (pH = 7.4): 0.17509621
• Log P: 0.17873634
• 摩尔折射率: 97.032 cm^3
• 极化性: 38.53215 Å^3
• 极化表面积: 103.4 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: 1
• Log P: 0.31
• LOG S: -3.63
• 极化表面积: 103.4 Å^2
• 可自由旋转的化学键: 6