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

• ChemBase编号: 794286
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)C(C)C)c1c2c(ncc1)cccc2
• Canonical SMILES: COC(=O)[C@@]1(N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1ccnc2c1cccc2)C(C)C
• InChI: InChI=1S/C21H23N3O4/c1-11(2)21(20(27)28-4)16-15(18(25)24(3)19(16)26)17(23-21)13-9-10-22-14-8-6-5-7-12(13)14/h5-11,15-17,23H,1-4H3/t15-,16-,17-,21-/m1/s1
• InChIKey: WDFOXTHDTOWGSU-BZLDKRAPSA-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-(quinolin-4-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-(quinolin-4-yl)-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• 别名: methyl (1R*,3S*,3aR*,6aS*)-1-isopropyl-5-methyl-4,6-dioxo-3-quinolin-4-yloctahydropyrrolo[3,4-c]pyrrole-1-carboxylate

理论计算性质

JChem

• Acid pKa: 14.634735
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6493665
• LogD (pH = 7.4): 1.6444008
• Log P: 1.6969
• 摩尔折射率: 100.5593 cm^3
• 极化性: 41.151962 Å^3
• 极化表面积: 88.6 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: 6
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.54
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 4