methyl (1R,3S,3aR,6aS)-3-[3-(4-chlorophenyl)-1H-pyrazol-4-yl]-5-methyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

• ChemBase编号: 595424
• 分子式: C18H17ClN4O4
• 平均质量: 388.80498
• 单一同位素质量: 388.09383272
• SMILES: [C@H]12[C@H](C(=O)N(C1=O)C)[C@@H](N[C@@H]2c1c(n[nH]c1)c1ccc(cc1)Cl)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1c[nH]nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C18H17ClN4O4/c1-23-16(24)11-12(17(23)25)15(18(26)27-2)21-14(11)10-7-20-22-13(10)8-3-5-9(19)6-4-8/h3-7,11-12,14-15,21H,1-2H3,(H,20,22)/t11-,12+,14-,15-/m1/s1
• InChIKey: GXMHRBURMIDMTR-AYRXBEOTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.345533
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6559876
• LogD (pH = 7.4): 1.1484437
• Log P: 1.1602886
• 摩尔折射率: 96.1855 cm^3
• 极化性: 38.68942 Å^3
• 极化表面积: 104.39 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: 2
• Log P: 1.14
• LOG S: -3.01
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 4