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

• ChemBase编号: 455141
• 分子式: C20H25N3O5
• 平均质量: 387.4296
• 单一同位素质量: 387.17942092
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@H]2C(=O)OC)c1cc(CN2CCOCC2)ccc1
• Canonical SMILES: COC(=O)[C@@H]1N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C20H25N3O5/c1-22-18(24)14-15(19(22)25)17(20(26)27-2)21-16(14)13-5-3-4-12(10-13)11-23-6-8-28-9-7-23/h3-5,10,14-17,21H,6-9,11H2,1-2H3/t14-,15+,16-,17-/m1/s1
• InChIKey: JFRQILNDAXHIPC-YYIAUSFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.085797
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7124659
• LogD (pH = 7.4): -0.1717337
• Log P: -0.05811943
• 摩尔折射率: 100.5463 cm^3
• 极化性: 39.755444 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.54
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5