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

• ChemBase编号: 697247
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)C(C)C)c1nc2c(nc1)cccc2
• Canonical SMILES: COC(=O)[C@@]1(N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1cnc2c(n1)cccc2)C(C)C
• InChI: InChI=1S/C20H22N4O4/c1-10(2)20(19(27)28-4)15-14(17(25)24(3)18(15)26)16(23-20)13-9-21-11-7-5-6-8-12(11)22-13/h5-10,14-16,23H,1-4H3/t14-,15-,16-,20-/m1/s1
• InChIKey: JBARCZJNVQDYPU-AXHMDWHKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.582119
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9379014
• LogD (pH = 7.4): 1.0962945
• Log P: 1.098739
• 摩尔折射率: 97.5833 cm^3
• 极化性: 40.27748 Å^3
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.91
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 4