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

• ChemBase编号: 719768
• 分子式: C20H21N3O5
• 平均质量: 383.39784
• 单一同位素质量: 383.14812079
• SMILES: c1([C@@H]2[C@H]3[C@H](C(=O)N(C3=O)C)[C@@](N2)(C(=O)OC)C)c(=O)n(c2c(c1)cccc2)C
• Canonical SMILES: COC(=O)[C@]1(C)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C20H21N3O5/c1-20(19(27)28-4)14-13(17(25)23(3)18(14)26)15(21-20)11-9-10-7-5-6-8-12(10)22(2)16(11)24/h5-9,13-15,21H,1-4H3/t13-,14-,15-,20-/m1/s1
• InChIKey: RYIFDURQAKKOMK-RDNQGFKOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.778295
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.21297236
• LogD (pH = 7.4): 0.017936716
• Log P: 0.021841833
• 摩尔折射率: 99.2954 cm^3
• 极化性: 38.5842 Å^3
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.16
• LOG S: -3.44
• 极化表面积: 97.71 Å^2
• 可自由旋转的化学键: 3