methyl (1R,3S,3aR,6aS)-3-(2-hydroxy-5-methylphenyl)-1-(2-methoxy-2-oxoethyl)-5-methyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

• ChemBase编号: 478823
• 分子式: C19H22N2O7
• 平均质量: 390.38718
• 单一同位素质量: 390.14270105
• SMILES: [C@H]12[C@@H](C(=O)N(C2=O)C)[C@H](N[C@@]1(CC(=O)OC)C(=O)OC)c1c(ccc(c1)C)O
• Canonical SMILES: COC(=O)C[C@]1(N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1cc(C)ccc1O)C(=O)OC
• InChI: InChI=1S/C19H22N2O7/c1-9-5-6-11(22)10(7-9)15-13-14(17(25)21(2)16(13)24)19(20-15,18(26)28-4)8-12(23)27-3/h5-7,13-15,20,22H,8H2,1-4H3/t13-,14-,15-,19-/m1/s1
• InChIKey: XPEPPVOXLSVDPT-DEXNDLTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.041431
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.025597237
• LogD (pH = 7.4): 0.34777692
• Log P: 0.36568835
• 摩尔折射率: 95.469 cm^3
• 极化性: 37.812016 Å^3
• 极化表面积: 122.24 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: 8
• 质子供体: 2
• Log P: 0.5
• LOG S: -1.89
• 极化表面积: 122.24 Å^2
• 可自由旋转的化学键: 6