methyl (1S,3S,3aR,6aS)-3-(2-chloro-6-fluoro-3-methylphenyl)-1-(hydroxymethyl)-5-methyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

• ChemBase编号: 428970
• 分子式: C17H18ClFN2O5
• 平均质量: 384.7866232
• 单一同位素质量: 384.08882759
• SMILES: [C@@H]12[C@@](N[C@@H]([C@@H]1C(=O)N(C2=O)C)c1c(c(ccc1F)C)Cl)(C(=O)OC)CO
• Canonical SMILES: COC(=O)[C@]1(CO)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1c(F)ccc(c1Cl)C
• InChI: InChI=1S/C17H18ClFN2O5/c1-7-4-5-8(19)9(12(7)18)13-10-11(15(24)21(2)14(10)23)17(6-22,20-13)16(25)26-3/h4-5,10-11,13,20,22H,6H2,1-3H3/t10-,11-,13-,17-/m1/s1
• InChIKey: OKMCADVMEMMHOK-YAMOITTJSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1S,3S,3aR,6aS)-3-(2-chloro-6-fluoro-3-methylphenyl)-1-(hydroxymethyl)-5-methyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• IUPAC传统名: methyl (1S,3S,3aR,6aS)-3-(2-chloro-6-fluoro-3-methylphenyl)-1-(hydroxymethyl)-5-methyl-4,6-dioxo-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• 别名: methyl (1S*,3S*,3aR*,6aS*)-3-(2-chloro-6-fluoro-3-methylphenyl)-1-(hydroxymethyl)-5-methyl-4,6-dioxooctahydropyrrolo[3,4-c]pyrrole-1-carboxylate

理论计算性质

JChem

• 极化性: 35.01976 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.909928
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8347928
• LogD (pH = 7.4): 0.86461425
• Log P: 0.8650082
• 摩尔折射率: 89.2485 cm^3

Provided by Chembridge

• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 2
• Log P: 1.17
• LOG S: -3.0