methyl (1R,3S,3aR,6aS)-3-[3-(difluoromethoxy)phenyl]-1-ethyl-5-methyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

• ChemBase编号: 696263
• 分子式: C18H20F2N2O5
• 平均质量: 382.3586064
• 单一同位素质量: 382.13402819
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)CC)c1cc(OC(F)F)ccc1
• Canonical SMILES: COC(=O)[C@]1(CC)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1cccc(c1)OC(F)F
• InChI: InChI=1S/C18H20F2N2O5/c1-4-18(16(25)26-3)12-11(14(23)22(2)15(12)24)13(21-18)9-6-5-7-10(8-9)27-17(19)20/h5-8,11-13,17,21H,4H2,1-3H3/t11-,12-,13-,18-/m1/s1
• InChIKey: YUPKWBDHQPYPLS-JJFYZRJRSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,3S,3aR,6aS)-3-[3-(difluoromethoxy)phenyl]-1-ethyl-5-methyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• IUPAC传统名: methyl (1R,3S,3aR,6aS)-3-[3-(difluoromethoxy)phenyl]-1-ethyl-5-methyl-4,6-dioxo-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• 别名: methyl (1R*,3S*,3aR*,6aS*)-3-[3-(difluoromethoxy)phenyl]-1-ethyl-5-methyl-4,6-dioxooctahydropyrrolo[3,4-c]pyrrole-1-carboxylate

理论计算性质

JChem

• Acid pKa: 14.7100935
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2991046
• LogD (pH = 7.4): 1.9250798
• Log P: 1.9433595
• 摩尔折射率: 88.6385 cm^3
• 极化性: 34.85572 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.61
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 5