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

• ChemBase编号: 363495
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)c1ccccc1)[C@H](N[C@H]2C(=O)OC)c1ncc(cc1)CC
• Canonical SMILES: COC(=O)[C@@H]1N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)c1ccccc1)c1ccc(cn1)CC
• InChI: InChI=1S/C21H21N3O4/c1-3-12-9-10-14(22-11-12)17-15-16(18(23-17)21(27)28-2)20(26)24(19(15)25)13-7-5-4-6-8-13/h4-11,15-18,23H,3H2,1-2H3/t15-,16+,17-,18-/m1/s1
• InChIKey: FNUJCIMZPQLBSG-XMTFNYHQSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 0.97
• LOG S: -1.5

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.173869
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7358074
• LogD (pH = 7.4): 1.8492564
• Log P: 1.8509214
• 摩尔折射率: 99.7449 cm^3
• 极化性: 39.47728 Å^3
• 极化表面积: 88.6 Å^2